ChemSpider 2D Image | 3-({3-Methyl-4-[(2-thienylcarbonyl)amino]phenyl}carbamoyl)phenyl acetate | C21H18N2O4S

3-({3-Methyl-4-[(2-thienylcarbonyl)amino]phenyl}carbamoyl)phenyl acetate

  • Molecular FormulaC21H18N2O4S
  • Average mass394.444 Da
  • Monoisotopic mass394.098724 Da
  • ChemSpider ID988060

More details:

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

2-Thiophenecarboxamide, N-[4-[[3-(acetyloxy)benzoyl]amino]-2-methylphenyl]- [ACD/Index Name]
3-({3-Methyl-4-[(2-thienylcarbonyl)amino]phenyl}carbamoyl)phenyl acetate [ACD/IUPAC Name]
3-({3-Methyl-4-[(2-thienylcarbonyl)amino]phenyl}carbamoyl)phenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 3-({3-méthyl-4-[(2-thiénylcarbonyl)amino]phényl}carbamoyl)phényle [French] [ACD/IUPAC Name]
[3-[[3-methyl-4-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate
3-((3-methyl-4-(thiophene-2-carboxamido)phenyl)carbamoyl)phenyl acetate
3-({3-methyl-4-[(thiophen-2-ylcarbonyl)amino]phenyl}carbamoyl)phenyl acetate
3-[({3-methyl-4-[(2-thienylcarbonyl)amino]phenyl}amino)carbonyl]phenyl acetate
724747-48-2 [RN]

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

BAS 03787023 [DBID]
ZINC00921697 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 446.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 223.6±28.7 °C
    Index of Refraction: 1.681
    Molar Refractivity: 110.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 127.46
    ACD/KOC (pH 5.5): 1118.40
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 127.48
    ACD/KOC (pH 7.4): 1118.61
    Polar Surface Area: 113 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 290.6±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) =  2.81
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  637.18  (Adapted Stein & Brown method)
        Melting Pt (deg C):  276.68  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.31E-014  (Modified Grain method)
        Subcooled liquid VP: 7.81E-012 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):  13.26
           log Kow used: 2.81 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.1176 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.17E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.128E-016 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.81  (KowWin est)
      Log Kaw used:  -12.887  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.697
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2089
       Biowin2 (Non-Linear Model)     :   0.9994
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2844  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8499  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2597
       Biowin6 (MITI Non-Linear Model):   0.0425
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5335
     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):  1.04E-009 Pa (7.81E-012 mm Hg)
      Log Koa (Koawin est  ): 15.697
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.88E+003 
           Octanol/air (Koa) model:  1.22E+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 =  27.1278 E-12 cm3/molecule-sec
          Half-Life =     0.394 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.731 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    :  1873
          Log Koc:  3.272 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.532E+000  L/mol-sec
      Kb Half-Life at pH 8:       3.169  days   
      Kb Half-Life at pH 7:      31.687  days   
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.462 (BCF = 28.97)
           log Kow used: 2.81 (estimated)
     Volatilization from Water:
        Henry LC:  3.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.668E+011  hours   (1.528E+010 days)
        Half-Life from Model Lake : 4.002E+012  hours   (1.667E+011 days)
     Removal In Wastewater Treatment:
        Total removal:               4.36  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.25  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       0.00541         9.46         1000       
       Water     13.8            900          1000       
       Soil      86              1.8e+003     1000       
       Sediment  0.208           8.1e+003     0          
         Persistence Time: 1.72e+003 hr

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