The main aim of the present work was development of a quantitative structure-property relationship method using an artificial neural network (ANN) for predicting gas-to-olive oil partition coefficients of organic compounds. As a first step, a multiple linear regression (MLR) model was developed; the descriptors appearing in this model were considered as inputs for the ANN. These descriptors are...

Bioassay- and LC-MS-guided fractionation of a methanol extract from a new deep-water Alaskan sponge species of the genus Latrunculia resulted in the isolation of two new brominated pyrroloiminoquinones, dihydrodiscorhabdin B and discorhabdin Y (2), along with six known pyrroloiminoquinone alkaloids, discorhabdins A (3), C (4), E (5), and L (6), dihydrodiscorhabdin C (7), and the benzene derivat...

We report herein an original and rapid synthesis of 2,3-diaryl N-tosylaziridines by TDAE strategy starting from ortho- or para-nitro(dichloromethyl)benzene derivatives and N-tosylimines. A mixture of cis/trans isomers was isolated from 1-(dichloromethyl)-4-nitrobenzene, whereas only trans-aziridines were obtained from ortho-nitro derivatives.

Natural geranyl compounds are known to exhibit important biological activities. In this work a series of geranylphenols were synthesized to evaluate their effect on the mycelial growth of Botrytis cinerea. Geranyl derivatives were synthesized by direct geranylation reactions between the corresponding phenol derivatives and geraniol, using BF3.OEt2 as catalyst and AgNO3 as secondary catalyst. Pr...

Nitrobenzene is one of benzene derivatives. can be found naturally and also from the synthesis process. used as a raw material to synthesize aniline, textile dyes, pesticides, drugs. solvent in paint industry. The computational calculation was performed for nitrobenzene its four derivatives have been optimized using density functional theory/B3LYP functional. basis set 3-21G(d). structure geome...

Naphthalene, anthracene and phenanthrene are metabolized in rats and rabbits to 1:2-dihydroxy compounds which have been proved to be 1:2dihydro-1:2-diols (Young, 1950; Boyland, 1950). In the benzene series, an o-dihydroxy compound, 4-chlorocatechol, is a major metabolite of chlorobenzene in the rabbit (Spencer & Williams, 1950; Smith, Spencer & Williams, 1950). Many monosubstituted benzenes, e....

A physical model of electronic effects in the QSAR of benzene derivatives, together with a regression technique for finding predictive equations, is presented. The model is simple, based on the quantum theoretic description of the benzene molecule, and accounts for the variance in activity of hallucinogenic phenylalkylamines as well as a classical description in terms of electronic (atomic char...

This article reports on the use of comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry (GC×GC-TOFMS) for forensic geotaphonomy application. Gravesoil samples were collected at various depths and analyzed for their volatile organic compound (VOC) profile. A data processing procedure was developed to highlight potential candidate marker molecules related to the decom...

Partial molar volume is an important thermodynamic property that gives insights into molecular size and intermolecular interactions in solution. Theoretical frameworks for determining the partial molar volume (V°) of a solvated molecule generally apply Scaled Particle Theory or Kirkwood-Buff theory. With the current abilities to perform long molecular dynamics and Monte Carlo simulations, more ...

the three components one pot synthesis of 2-amino-4h-benzo-[b] -pyran derivatives were obtained in good to excellent yields within short reaction time by condensing dimedone, aldehydes and malanonitrile or ethylcyanoacetate using a catalytic amount of (diacetoxyiodo)benzene as hypervalent iodine in aqueous ethanol under reflux conditions have been discussed. this aqua mediated knoevenagel-cyclo...