ChemSpider 2D Image | 2-[(4-Nitrobenzyl)sulfanyl]-N'-[(E)-(3,4,5-trimethoxyphenyl)methylene]acetohydrazide | C19H21N3O6S

2-[(4-Nitrobenzyl)sulfanyl]-N'-[(E)-(3,4,5-trimethoxyphenyl)methylene]acetohydrazide

  • Molecular FormulaC19H21N3O6S
  • Average mass419.452 Da
  • Monoisotopic mass419.115112 Da
  • ChemSpider ID4494878

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-[(4-Nitrobenzyl)sulfanyl]-N'-[(E)-(3,4,5-trimethoxyphenyl)methylen]acetohydrazid [German] [ACD/IUPAC Name]
2-[(4-Nitrobenzyl)sulfanyl]-N'-[(E)-(3,4,5-trimethoxyphenyl)methylene]acetohydrazide [ACD/IUPAC Name]
2-[(4-Nitrobenzyl)sulfanyl]-N'-[(E)-(3,4,5-triméthoxyphényl)méthylène]acétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-[[(4-nitrophenyl)methyl]thio]-, 2-[(1E)-(3,4,5-trimethoxyphenyl)methylene]hydrazide [ACD/Index Name]
(4-Nitro-benzylsulfanyl)-acetic acid (3,4,5-trimethoxy-benzylidene)-hydrazide
2-[(4-nitrobenzyl)sulfanyl]-N'-[(E)-(3,4,5-trimethoxyphenyl)methylidene]acetohydrazide
2-[(4-nitrobenzyl)thio]-N'-(3,4,5-trimethoxybenzylidene)acetohydrazide
N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-2-[(4-nitrophenyl)methylthio]acetamide

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0354/0016317 [DBID]
BIM-0013271.P001 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.587
Molar Refractivity: 109.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 179.04
ACD/KOC (pH 5.5): 1426.48
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 179.03
ACD/KOC (pH 7.4): 1426.43
Polar Surface Area: 140 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 324.7±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-013  (Modified Grain method)
    Subcooled liquid VP: 1.34E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.11
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7654 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.558E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -16.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6385
   Biowin2 (Non-Linear Model)     :   0.7839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9283  (months      )
   Biowin4 (Primary Survey Model) :   3.3655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1031
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3965
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.79E-008 Pa (1.34E-010 mm Hg)
  Log Koa (Koawin est  ): 18.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  168 
       Octanol/air (Koa) model:  1.58E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.3779 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.119E+005
      Log Koc:  5.326 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.344 (BCF = 22.06)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.054E+014  hours   (2.939E+013 days)
    Half-Life from Model Lake : 7.695E+015  hours   (3.206E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.07e-007       1.14         1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.151           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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