ChemSpider 2D Image | Methyl 4-[(3-carbamoyl-4,5-dimethyl-2-thienyl)carbamoyl]benzoate | C16H16N2O4S

Methyl 4-[(3-carbamoyl-4,5-dimethyl-2-thienyl)carbamoyl]benzoate

  • Molecular FormulaC16H16N2O4S
  • Average mass332.374 Da
  • Monoisotopic mass332.083069 Da
  • ChemSpider ID5839018

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

4-[(3-Carbamoyl-4,5-diméthyl-2-thiényl)carbamoyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[3-(aminocarbonyl)-4,5-dimethyl-2-thienyl]amino]carbonyl]-, methyl ester [ACD/Index Name]
Methyl 4-[(3-carbamoyl-4,5-dimethyl-2-thienyl)carbamoyl]benzoate [ACD/IUPAC Name]
Methyl-4-[(3-carbamoyl-4,5-dimethyl-2-thienyl)carbamoyl]benzoat [German] [ACD/IUPAC Name]
896308-59-1 [RN]
AC1OO5NM
AGN-PC-0M0FR7
AKOS000504212
ARONIS015919
CVQIPDHBGLZWQY-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05144881 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 404.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.6±3.0 kJ/mol
    Flash Point: 198.4±28.7 °C
    Index of Refraction: 1.645
    Molar Refractivity: 89.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 108.50
    ACD/KOC (pH 5.5): 996.74
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 108.50
    ACD/KOC (pH 7.4): 996.72
    Polar Surface Area: 127 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 59.1±3.0 dyne/cm
    Molar Volume: 246.9±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-012  (Modified Grain method)
    Subcooled liquid VP: 4.93E-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):  105.5
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  200.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.540E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -12.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2931
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3468  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8710  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4365
   Biowin6 (MITI Non-Linear Model):   0.1497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3327
 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):  6.57E-008 Pa (4.93E-010 mm Hg)
  Log Koa (Koawin est  ): 15.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.6 
       Octanol/air (Koa) model:  274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.9233 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.713 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    :  80.21
      Log Koc:  1.904 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.903E-001  L/mol-sec
  Kb Half-Life at pH 8:      27.636  days   
  Kb Half-Life at pH 7:     276.365  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.990 (BCF = 9.776)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.149E+011  hours   (1.312E+010 days)
    Half-Life from Model Lake : 3.435E+012  hours   (1.431E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       8.99e-005       1.43         1000       
   Water     19.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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