ChemSpider 2D Image | N-[(4-Acetamidophenyl)carbamothioyl]-3-methylbenzamide | C17H17N3O2S

N-[(4-Acetamidophenyl)carbamothioyl]-3-methylbenzamide

  • Molecular FormulaC17H17N3O2S
  • Average mass327.401 Da
  • Monoisotopic mass327.104156 Da
  • ChemSpider ID719670

More details:






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

Benzamide, N-[[[4-(acetylamino)phenyl]amino]thioxomethyl]-3-methyl- [ACD/Index Name]
N-[(4-Acetamidophenyl)carbamothioyl]-3-methylbenzamid [German] [ACD/IUPAC Name]
N-[(4-Acetamidophenyl)carbamothioyl]-3-methylbenzamide [ACD/IUPAC Name]
N-[(4-Acétamidophényl)carbamothioyl]-3-méthylbenzamide [French] [ACD/IUPAC Name]
356076-53-4 [RN]
AC1LGMG6
AGN-PC-0JWLHL
AKOS000492903
ARONIS003347
MCULE-2832606718
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/40887536 [DBID]
ZINC00342086 [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: 1.696
    Molar Refractivity: 95.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.74
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 17.16
    ACD/KOC (pH 5.5): 266.21
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.41
    ACD/KOC (pH 7.4): 254.54
    Polar Surface Area: 102 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 64.4±3.0 dyne/cm
    Molar Volume: 248.0±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) =  3.12
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  582.10  (Adapted Stein & Brown method)
        Melting Pt (deg C):  250.95  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.51E-013  (Modified Grain method)
        Subcooled liquid VP: 2.16E-010 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):  18.21
           log Kow used: 3.12 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.077441 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.12E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.777E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.12  (KowWin est)
      Log Kaw used:  -11.339  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.459
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2768
       Biowin2 (Non-Linear Model)     :   0.9991
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2382  (months      )
       Biowin4 (Primary Survey Model) :   3.9231  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2256
       Biowin6 (MITI Non-Linear Model):   0.0483
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.0823
     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):  2.88E-008 Pa (2.16E-010 mm Hg)
      Log Koa (Koawin est  ): 14.459
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  104 
           Octanol/air (Koa) model:  70.6 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  30.2321 E-12 cm3/molecule-sec
          Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.246 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  354.5
          Log Koc:  2.550 
    
     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 = 1.705 (BCF = 50.68)
           log Kow used: 3.12 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.459E+009  hours   (3.941E+008 days)
        Half-Life from Model Lake : 1.032E+011  hours   (4.299E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.85  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.72  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       0.00381         8.49         1000       
       Water     10.3            1.44e+003    1000       
       Soil      89.4            2.88e+003    1000       
       Sediment  0.344           1.3e+004     0          
         Persistence Time: 2.69e+003 hr
    
    
    
    
                        

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