ChemSpider 2D Image | 2-methyl-N-{[2-(3,4,5-trimethoxybenzoyl)hydrazino]carbothioyl}benzamide | C19H21N3O5S

2-methyl-N-{[2-(3,4,5-trimethoxybenzoyl)hydrazino]carbothioyl}benzamide

  • Molecular FormulaC19H21N3O5S
  • Average mass403.452 Da
  • Monoisotopic mass403.120178 Da
  • ChemSpider ID1404457

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

2-methyl-N-[[[oxo-(3,4,5-trimethoxyphenyl)methyl]hydrazo]-sulfanylidenemethyl]benzamide
2-Methyl-N-{[2-(3,4,5-trimethoxybenzoyl)hydrazino]carbonothioyl}benzamid [German] [ACD/IUPAC Name]
2-Methyl-N-{[2-(3,4,5-trimethoxybenzoyl)hydrazino]carbonothioyl}benzamide [ACD/IUPAC Name]
2-Méthyl-N-{[2-(3,4,5-triméthoxybenzoyl)hydrazino]carbonothioyl}benzamide [French] [ACD/IUPAC Name]
2-methyl-N-{[2-(3,4,5-trimethoxybenzoyl)hydrazino]carbothioyl}benzamide
Benzoic acid, 3,4,5-trimethoxy-, 2-[[(2-methylbenzoyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
(2-methylphenyl)-N-(thioxo{[(3,4,5-trimethoxyphenyl)carbonylamino]amino}methyl)carboxamide
2-methyl-N-({2-[(3,4,5-trimethoxyphenyl)carbonyl]hydrazinyl}carbonothioyl)benzamide
2-methyl-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
2-methyl-N-[[(3,4,5-trimethoxybenzoyl)amino]thiocarbamoyl]benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41563256 [DBID]
MLS000699452 [DBID]
SMR000228780 [DBID]
ZINC02135491 [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: 1.603
    Molar Refractivity: 108.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 11.79
    ACD/KOC (pH 5.5): 203.09
    ACD/LogD (pH 7.4): 1.51
    ACD/BCF (pH 7.4): 7.37
    ACD/KOC (pH 7.4): 127.01
    Polar Surface Area: 130 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 316.6±3.0 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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.51E-015  (Modified Grain method)
    Subcooled liquid VP: 6.02E-012 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):  13.19
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.83E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.828E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -14.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2160
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0042  (months      )
   Biowin4 (Primary Survey Model) :   3.6339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0568
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3808
 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):  8.03E-010 Pa (6.02E-012 mm Hg)
  Log Koa (Koawin est  ): 17.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E+003 
       Octanol/air (Koa) model:  3.44E+004 
   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 = 167.7339 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  921.4
      Log Koc:  2.964 

 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 = 1.414 (BCF = 25.92)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  9.83E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.196E+013  hours   (4.985E+011 days)
    Half-Life from Model Lake : 1.305E+014  hours   (5.438E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.000154        1.53         1000       
   Water     12.3            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

    Click to predict properties on the Chemicalize site


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