ChemSpider 2D Image | 4-[(Phenylcarbamothioyl)amino]benzamide | C14H13N3OS

4-[(Phenylcarbamothioyl)amino]benzamide

  • Molecular FormulaC14H13N3OS
  • Average mass271.337 Da
  • Monoisotopic mass271.077942 Da
  • ChemSpider ID638142

More details:






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

4-[(Phenylcarbamothioyl)amino]benzamid [German] [ACD/IUPAC Name]
4-[(Phenylcarbamothioyl)amino]benzamide [ACD/IUPAC Name]
4-[(Phénylcarbamothioyl)amino]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[[(phenylamino)thioxomethyl]amino]- [ACD/Index Name]
316142-54-8 [RN]
4-(3-Phenyl-thioureido)-benzamide
4-(phenylcarbamothioylamino)benzamide
4-[(anilinocarbonothioyl)amino]benzamide
4-[(anilinocarbothioyl)amino]benzamide
4-{[(phenylamino)thioxomethyl]amino}benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40278654 [DBID]
BIM-0033957.P001 [DBID]
CBMicro_033967 [DBID]
ZINC00143362 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 457.8±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 230.7±29.3 °C
    Index of Refraction: 1.765
    Molar Refractivity: 81.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.29
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 12.12
    ACD/KOC (pH 5.5): 207.56
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 12.12
    ACD/KOC (pH 7.4): 207.53
    Polar Surface Area: 99 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 76.7±3.0 dyne/cm
    Molar Volume: 196.4±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) =  1.96
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  476.37  (Adapted Stein & Brown method)
        Melting Pt (deg C):  201.56  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.48E-009  (Modified Grain method)
        Subcooled liquid VP: 1.08E-007 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):  381.5
           log Kow used: 1.96 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.53279 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.98E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.385E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.96  (KowWin est)
      Log Kaw used:  -12.092  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.052
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1668
       Biowin2 (Non-Linear Model)     :   0.9982
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5131  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8720  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2321
       Biowin6 (MITI Non-Linear Model):   0.0791
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9404
     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):  1.44E-005 Pa (1.08E-007 mm Hg)
      Log Koa (Koawin est  ): 14.052
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.208 
           Octanol/air (Koa) model:  27.7 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.883 
           Mackay model           :  0.943 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  83.5446 E-12 cm3/molecule-sec
          Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.536 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  257.2
          Log Koc:  2.410 
    
     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 = 0.808 (BCF = 6.429)
           log Kow used: 1.96 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.871E+010  hours   (2.03E+009 days)
        Half-Life from Model Lake : 5.314E+011  hours   (2.214E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.21  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.12  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       2.3e-006        3.07         1000       
       Water     23.8            900          1000       
       Soil      76.1            1.8e+003     1000       
       Sediment  0.0876          8.1e+003     0          
         Persistence Time: 1.4e+003 hr
    
    
    
    
                        

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