ChemSpider 2D Image | N-[(4-Acetylphenyl)carbamothioyl]-3-bromobenzamide | C16H13BrN2O2S

N-[(4-Acetylphenyl)carbamothioyl]-3-bromobenzamide

  • Molecular FormulaC16H13BrN2O2S
  • Average mass377.256 Da
  • Monoisotopic mass375.988098 Da
  • ChemSpider ID878876

More details:






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

Benzamide, N-[[(4-acetylphenyl)amino]thioxomethyl]-3-bromo- [ACD/Index Name]
N-[(4-Acetylphenyl)carbamothioyl]-3-brombenzamid [German] [ACD/IUPAC Name]
N-[(4-Acetylphenyl)carbamothioyl]-3-bromobenzamide [ACD/IUPAC Name]
N-[(4-Acétylphényl)carbamothioyl]-3-bromobenzamide [French] [ACD/IUPAC Name]
3-(4-ACETYLPHENYL)-1-(3-BROMOBENZOYL)THIOUREA
428443-48-5 [RN]
AB00106767-01
AC1LKHE9
AGN-PC-0JZG5G
AKOS002342713
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-648/40682386 [DBID]
ZINC00680926 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.689
    Molar Refractivity: 94.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 95.28
    ACD/KOC (pH 5.5): 907.83
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 85.81
    ACD/KOC (pH 7.4): 817.63
    Polar Surface Area: 90 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 64.0±3.0 dyne/cm
    Molar Volume: 246.3±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) =  4.04
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  527.63  (Adapted Stein & Brown method)
        Melting Pt (deg C):  225.51  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.86E-011  (Modified Grain method)
        Subcooled liquid VP: 5.45E-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):  1.5
           log Kow used: 4.04 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.29487 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.06E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.277E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.04  (KowWin est)
      Log Kaw used:  -11.780  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.820
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8847
       Biowin2 (Non-Linear Model)     :   0.7116
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0986  (months      )
       Biowin4 (Primary Survey Model) :   3.5386  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1937
       Biowin6 (MITI Non-Linear Model):   0.0364
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5346
     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):  7.27E-007 Pa (5.45E-009 mm Hg)
      Log Koa (Koawin est  ): 15.820
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.13 
           Octanol/air (Koa) model:  1.62E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.993 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  45.0060 E-12 cm3/molecule-sec
          Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.852 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  71.82
          Log Koc:  1.856 
    
     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 = 1.571 (BCF = 37.21)
           log Kow used: 4.04 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.801E+010  hours   (1.167E+009 days)
        Half-Life from Model Lake : 3.056E+011  hours   (1.273E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              31.92  percent
        Total biodegradation:        0.34  percent
        Total sludge adsorption:    31.59  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       4.59e-005       5.7          1000       
       Water     8.44            1.44e+003    1000       
       Soil      88.8            2.88e+003    1000       
       Sediment  2.79            1.3e+004     0          
         Persistence Time: 2.93e+003 hr
    
    
    
    
                        

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