ChemSpider 2D Image | Benzyl N-phenyl-N'-(phenylcarbamothioyl)carbamimidothioate | C21H19N3S2

Benzyl N-phenyl-N'-(phenylcarbamothioyl)carbamimidothioate

  • Molecular FormulaC21H19N3S2
  • Average mass377.526 Da
  • Monoisotopic mass377.102051 Da
  • ChemSpider ID1398700

More details:

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

67344-86-9 [RN]
Benzyl N-phenyl-N'-(phenylcarbamothioyl)carbamimidothioate [ACD/IUPAC Name]
Benzyl-N-phenyl-N'-(phenylcarbamothioyl)carbamimidothioat [German] [ACD/IUPAC Name]
Carbamimidothioic acid, N-phenyl-N'-[(phenylamino)thioxomethyl]-, phenylmethyl ester [ACD/Index Name]
N-Phényl-N'-(phénylcarbamothioyl)carbamimidothioate de benzyle [French] [ACD/IUPAC Name]
benzyl N-(anilinocarbothioyl)-N'-phenylimidothiocarbamate
SAWCDQJOCBWGGR-UHFFFAOYSA-N

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

AN-689/41741163 [DBID]
ZINC04631215 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 526.8±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.4±28.2 °C
    Index of Refraction: 1.639
    Molar Refractivity: 116.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.21
    ACD/LogD (pH 5.5): 5.12
    ACD/BCF (pH 5.5): 4569.79
    ACD/KOC (pH 5.5): 14499.15
    ACD/LogD (pH 7.4): 5.12
    ACD/BCF (pH 7.4): 4558.10
    ACD/KOC (pH 7.4): 14462.06
    Polar Surface Area: 94 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 322.3±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.71E-011  (Modified Grain method)
    Subcooled liquid VP: 8.96E-009 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):  0.01623
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3052e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.360E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -9.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9285
   Biowin2 (Non-Linear Model)     :   0.9787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2418  (months      )
   Biowin4 (Primary Survey Model) :   3.4148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3745
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7938
 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):  1.19E-006 Pa (8.96E-009 mm Hg)
  Log Koa (Koawin est  ): 16.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51 
       Octanol/air (Koa) model:  4.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.1462 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.295 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.655E+005
      Log Koc:  5.424 

 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 = 4.182 (BCF = 1.52e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.167E+008  hours   (1.736E+007 days)
    Half-Life from Model Lake : 4.546E+009  hours   (1.894E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.000905        2.59         1000       
   Water     1.79            1.44e+003    1000       
   Soil      45.8            2.88e+003    1000       
   Sediment  52.4            1.3e+004     0          
     Persistence Time: 5.63e+003 hr

    Click to predict properties on the Chemicalize site


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