ChemSpider 2D Image | N-[(4-Anilinophenyl)carbamothioyl]-2-methoxybenzamide | C21H19N3O2S

N-[(4-Anilinophenyl)carbamothioyl]-2-methoxybenzamide

  • Molecular FormulaC21H19N3O2S
  • Average mass377.460 Da
  • Monoisotopic mass377.119812 Da
  • ChemSpider ID3964899

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

Benzamide, 2-methoxy-N-[[[4-(phenylamino)phenyl]amino]thioxomethyl]- [ACD/Index Name]
N-[(4-Anilinophenyl)carbamothioyl]-2-methoxybenzamid [German] [ACD/IUPAC Name]
N-[(4-Anilinophenyl)carbamothioyl]-2-methoxybenzamide [ACD/IUPAC Name]
N-[(4-Anilinophényl)carbamothioyl]-2-méthoxybenzamide [French] [ACD/IUPAC Name]
(2-methoxyphenyl)-N-({[4-(phenylamino)phenyl]amino}thioxomethyl)carboxamide
1-(2-Methoxy-benzoyl)-3-(4-phenylamino-phenyl)-thiourea
2-methoxy-N-{[4-(phenylamino)phenyl]carbamothioyl}benzamide
3-(2-METHOXYBENZOYL)-1-[4-(PHENYLAMINO)PHENYL]THIOUREA
791790-57-3 [RN]
AC1NGQ3K
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42294899 [DBID]
ZINC04621457 [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: 1.707
    Molar Refractivity: 112.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 192.10
    ACD/KOC (pH 5.5): 1499.69
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 176.09
    ACD/KOC (pH 7.4): 1374.69
    Polar Surface Area: 94 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 62.4±3.0 dyne/cm
    Molar Volume: 288.7±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.4E-013  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  0.3051
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.005166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.367E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -13.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0144
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0855  (months      )
   Biowin4 (Primary Survey Model) :   3.6876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0128
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5015
 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):  3.15E-008 Pa (2.36E-010 mm Hg)
  Log Koa (Koawin est  ): 18.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  95.3 
       Octanol/air (Koa) model:  6.59E+005 
   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 = 206.3296 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 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    :  7876
      Log Koc:  3.896 

 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 = 3.033 (BCF = 1080)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.764E+012  hours   (7.348E+010 days)
    Half-Life from Model Lake : 1.924E+013  hours   (8.016E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       1.67e-005       1.24         1000       
   Water     6.7             1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  14.7            1.3e+004     0          
     Persistence Time: 3.34e+003 hr

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