ChemSpider 2D Image | N-(Benzylcarbamothioyl)-2-nitrobenzamide | C15H13N3O3S

N-(Benzylcarbamothioyl)-2-nitrobenzamide

  • Molecular FormulaC15H13N3O3S
  • Average mass315.347 Da
  • Monoisotopic mass315.067749 Da
  • ChemSpider ID839274

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

Benzamide, 2-nitro-N-[[(phenylmethyl)amino]thioxomethyl]- [ACD/Index Name]
N-(Benzylcarbamothioyl)-2-nitrobenzamid [German] [ACD/IUPAC Name]
N-(Benzylcarbamothioyl)-2-nitrobenzamide [ACD/IUPAC Name]
N-(Benzylcarbamothioyl)-2-nitrobenzamide [French] [ACD/IUPAC Name]
(2-nitrophenyl)-N-{[benzylamino]thioxomethyl}carboxamide
1-Benzyl-3-(2-nitro-benzoyl)-thiourea
3-BENZYL-1-(2-NITROBENZOYL)THIOUREA
642949-70-0 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD03586856
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00587218 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.665
    Molar Refractivity: 86.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 60.49
    ACD/KOC (pH 5.5): 654.62
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 37.91
    ACD/KOC (pH 7.4): 410.30
    Polar Surface Area: 119 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 65.7±3.0 dyne/cm
    Molar Volume: 232.6±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-011  (Modified Grain method)
    Subcooled liquid VP: 9.4E-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):  7.538
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.134E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -11.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8408
   Biowin2 (Non-Linear Model)     :   0.9610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2463  (months      )
   Biowin4 (Primary Survey Model) :   3.7001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1421
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1618
 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):  1.25E-006 Pa (9.4E-009 mm Hg)
  Log Koa (Koawin est  ): 14.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39 
       Octanol/air (Koa) model:  134 
   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 =  82.1866 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.562 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    :  1550
      Log Koc:  3.190 

 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 = 1.763 (BCF = 57.95)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.466E+010  hours   (6.11E+008 days)
    Half-Life from Model Lake :   1.6E+011  hours   (6.666E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       4.86e-005       3.12         1000       
   Water     9.93            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.403           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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