ChemSpider 2D Image | N-[(4-Acetamidophenyl)carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide | C19H17N3O3S

N-[(4-Acetamidophenyl)carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide

  • Molecular FormulaC19H17N3O3S
  • Average mass367.422 Da
  • Monoisotopic mass367.099060 Da
  • ChemSpider ID1124832

More details:

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

2-Benzofurancarboxamide, N-[[[4-(acetylamino)phenyl]amino]thioxomethyl]-3-methyl- [ACD/Index Name]
N-[(4-Acetamidophenyl)carbamothioyl]-3-methyl-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
N-[(4-Acetamidophenyl)carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
N-[(4-Acétamidophényl)carbamothioyl]-3-méthyl-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
385386-80-1 [RN]
AC1LQ3F0
AGN-PC-0K3YBV
CHEMBL1878228
HMS2584D17
KCYYBBVIHVEVMM-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000681224 [DBID]
SMR000269491 [DBID]
ZINC01178163 [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: 1.729
    Molar Refractivity: 105.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.26
    ACD/KOC (pH 5.5): 389.44
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 19.68
    ACD/KOC (pH 7.4): 261.90
    Polar Surface Area: 115 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 67.9±3.0 dyne/cm
    Molar Volume: 264.9±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-014  (Modified Grain method)
    Subcooled liquid VP: 1.02E-011 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):  5.816
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.496E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -12.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2577
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1497  (months      )
   Biowin4 (Primary Survey Model) :   3.8654  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1066
   Biowin6 (MITI Non-Linear Model):   0.0157
 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):  1.36E-009 Pa (1.02E-011 mm Hg)
  Log Koa (Koawin est  ): 15.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+003 
       Octanol/air (Koa) model:  1.45E+003 
   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 =  69.4149 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.849 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    :  2224
      Log Koc:  3.347 

 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 = 1.934 (BCF = 85.97)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.03E+011  hours   (4.29E+009 days)
    Half-Life from Model Lake : 1.123E+012  hours   (4.68E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.00811         3.7          1000       
   Water     9.76            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.687           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


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