ChemSpider 2D Image | N-[Benzyl(propyl)carbamothioyl]-2-nitrobenzamide | C18H19N3O3S

N-[Benzyl(propyl)carbamothioyl]-2-nitrobenzamide

  • Molecular FormulaC18H19N3O3S
  • Average mass357.427 Da
  • Monoisotopic mass357.114716 Da
  • ChemSpider ID1668959

More details:






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

Benzamide, 2-nitro-N-[[(phenylmethyl)propylamino]thioxomethyl]- [ACD/Index Name]
N-[Benzyl(propyl)carbamothioyl]-2-nitrobenzamid [German] [ACD/IUPAC Name]
N-[Benzyl(propyl)carbamothioyl]-2-nitrobenzamide [ACD/IUPAC Name]
N-[Benzyl(propyl)carbamothioyl]-2-nitrobenzamide [French] [ACD/IUPAC Name]
(2-nitrophenyl)-N-{[benzylpropylamino]thioxomethyl}carboxamide
1-Benzyl-3-(2-nitro-benzoyl)-1-propyl-thiourea
3-BENZYL-1-(2-NITROBENZOYL)-3-PROPYLTHIOUREA
Benzoic acid, 4-(aminomethyl)- (9CI)
MFCD05084770
N-[benzyl(propyl)thiocarbamoyl]-2-nitro-benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02879378 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.635
    Molar Refractivity: 100.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 139.53
    ACD/KOC (pH 5.5): 1192.46
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 116.14
    ACD/KOC (pH 7.4): 992.56
    Polar Surface Area: 110 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 280.6±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) =  4.39
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  542.74  (Adapted Stein & Brown method)
        Melting Pt (deg C):  232.57  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.3E-011  (Modified Grain method)
        Subcooled liquid VP: 2.24E-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):  0.4038
           log Kow used: 4.39 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.012674 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.74E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.514E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.39  (KowWin est)
      Log Kaw used:  -10.951  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.341
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8207
       Biowin2 (Non-Linear Model)     :   0.9313
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1533  (months      )
       Biowin4 (Primary Survey Model) :   3.6394  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1680
       Biowin6 (MITI Non-Linear Model):   0.0014
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1893
     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):  2.99E-007 Pa (2.24E-009 mm Hg)
      Log Koa (Koawin est  ): 15.341
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  10 
           Octanol/air (Koa) model:  538 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  97.1867 E-12 cm3/molecule-sec
          Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.321 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6863
          Log Koc:  3.836 
    
     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 = 2.682 (BCF = 480.8)
           log Kow used: 4.39 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  4.04E+009  hours   (1.683E+008 days)
        Half-Life from Model Lake : 4.407E+010  hours   (1.836E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              50.14  percent
        Total biodegradation:        0.48  percent
        Total sludge adsorption:    49.66  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       0.000744        2.64         1000       
       Water     7.95            1.44e+003    1000       
       Soil      86              2.88e+003    1000       
       Sediment  6.07            1.3e+004     0          
         Persistence Time: 3.02e+003 hr
    
    
    
    
                        

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