ChemSpider 2D Image | Methyl 3-[(4-fluorobenzoyl)amino]-1-benzothiophene-2-carboxylate | C17H12FNO3S

Methyl 3-[(4-fluorobenzoyl)amino]-1-benzothiophene-2-carboxylate

  • Molecular FormulaC17H12FNO3S
  • Average mass329.345 Da
  • Monoisotopic mass329.052185 Da
  • ChemSpider ID2700857

More details:

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

3-[(4-Fluorobenzoyl)amino]-1-benzothiophène-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-2-carboxylic acid, 3-[(4-fluorobenzoyl)amino]-, methyl ester [ACD/Index Name]
Methyl 3-[(4-fluorobenzoyl)amino]-1-benzothiophene-2-carboxylate [ACD/IUPAC Name]
Methyl-3-[(4-fluorbenzoyl)amino]-1-benzothiophen-2-carboxylat [German] [ACD/IUPAC Name]
477490-07-6 [RN]
methyl 3-(4-fluorobenzamido)-1-benzothiophene-2-carboxylate
methyl 3-(4-fluorobenzamido)benzo[b]thiophene-2-carboxylate

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

ZINC00190386 [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: 423.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 209.8±27.3 °C
    Index of Refraction: 1.684
    Molar Refractivity: 88.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.03
    ACD/LogD (pH 5.5): 4.43
    ACD/BCF (pH 5.5): 1364.98
    ACD/KOC (pH 5.5): 6105.52
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 1364.95
    ACD/KOC (pH 7.4): 6105.36
    Polar Surface Area: 84 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 58.0±3.0 dyne/cm
    Molar Volume: 234.0±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-010  (Modified Grain method)
    Subcooled liquid VP: 2.47E-008 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):  5.36
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.973E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -10.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1651
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1504  (months      )
   Biowin4 (Primary Survey Model) :   3.8204  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2862
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4030
 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):  3.29E-006 Pa (2.47E-008 mm Hg)
  Log Koa (Koawin est  ): 14.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  66.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0400 E-12 cm3/molecule-sec
      Half-Life =     0.628 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.532 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.035E+004
      Log Koc:  4.015 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.173 (BCF = 149.1)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.182E+009  hours   (9.091E+007 days)
    Half-Life from Model Lake :  2.38E+010  hours   (9.917E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.000119        15.1         1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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