ChemSpider 2D Image | 3,4,5-Trimethoxy-N-{[2-(2-methoxybenzoyl)hydrazino]carbonothioyl}benzamide | C19H21N3O6S

3,4,5-Trimethoxy-N-{[2-(2-methoxybenzoyl)hydrazino]carbonothioyl}benzamide

  • Molecular FormulaC19H21N3O6S
  • Average mass419.452 Da
  • Monoisotopic mass419.115112 Da
  • ChemSpider ID1319229

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

3,4,5-Trimethoxy-N-{[2-(2-methoxybenzoyl)hydrazino]carbonothioyl}benzamid [German] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N-{[2-(2-methoxybenzoyl)hydrazino]carbonothioyl}benzamide [ACD/IUPAC Name]
3,4,5-Triméthoxy-N-{[2-(2-méthoxybenzoyl)hydrazino]carbonothioyl}benzamide [French] [ACD/IUPAC Name]
Benzoic acid, 2-methoxy-, 2-[thioxo[(3,4,5-trimethoxybenzoyl)amino]methyl]hydrazide [ACD/Index Name]
3,4,5-trimethoxy-N-({2-[(2-methoxyphenyl)carbonyl]hydrazinyl}carbonothioyl)benzamide
3,4,5-trimethoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
3,4,5-Trimethoxy-N-[N'-(2-methoxy-benzoyl)-hydrazinocarbothioyl]-benzamide
3,4,5-trimethoxy-N-{[2-(2-methoxybenzoyl)hydrazino]carbothioyl}benzamide
712318-10-0 [RN]
MFCD03921550
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01926510 [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: 1.598
    Molar Refractivity: 110.7±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 6.49
    ACD/KOC (pH 5.5): 132.14
    ACD/LogD (pH 7.4): 1.01
    ACD/BCF (pH 7.4): 2.84
    ACD/KOC (pH 7.4): 57.80
    Polar Surface Area: 139 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 324.3±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-015  (Modified Grain method)
    Subcooled liquid VP: 2.89E-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):  75.19
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.848E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -15.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2856
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9855  (months      )
   Biowin4 (Primary Survey Model) :   3.7565  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0498
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0894
 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):  3.85E-010 Pa (2.89E-012 mm Hg)
  Log Koa (Koawin est  ): 17.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E+003 
       Octanol/air (Koa) model:  6.27E+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 = 183.3902 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.700 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    :  1780
      Log Koc:  3.250 

 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 = 0.642 (BCF = 4.39)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.275E+014  hours   (9.481E+012 days)
    Half-Life from Model Lake : 2.482E+015  hours   (1.034E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       2.73e-005       1.4          1000       
   Water     29.1            1.44e+003    1000       
   Soil      70.8            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.66e+003 hr

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