ChemSpider 2D Image | Isopropyl 4-carbamoyl-5-[(4-fluorobenzoyl)amino]-3-methyl-2-thiophenecarboxylate | C17H17FN2O4S

Isopropyl 4-carbamoyl-5-[(4-fluorobenzoyl)amino]-3-methyl-2-thiophenecarboxylate

  • Molecular FormulaC17H17FN2O4S
  • Average mass364.391 Da
  • Monoisotopic mass364.089294 Da
  • ChemSpider ID871368

More details:

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

2-Thiophenecarboxylic acid, 4-(aminocarbonyl)-5-[(4-fluorobenzoyl)amino]-3-methyl-, 1-methylethyl ester [ACD/Index Name]
4-Carbamoyl-5-[(4-fluorobenzoyl)amino]-3-méthyl-2-thiophènecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 4-carbamoyl-5-[(4-fluorobenzoyl)amino]-3-methyl-2-thiophenecarboxylate [ACD/IUPAC Name]
Isopropyl 4-carbamoyl-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
Isopropyl-4-carbamoyl-5-[(4-fluorbenzoyl)amino]-3-methyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
propan-2-yl 4-carbamoyl-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
352701-67-8 [RN]
4-Carbamoyl-5-(4-fluoro-benzoylamino)-3-methyl-thiophene-2-carboxylic acid isopropyl ester
AC1LJY4S
AGN-PC-0JZAYH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12383380 [DBID]
ZINC00668218 [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: 410.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 202.2±28.7 °C
    Index of Refraction: 1.618
    Molar Refractivity: 94.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 244.35
    ACD/KOC (pH 5.5): 1782.18
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 244.35
    ACD/KOC (pH 7.4): 1782.15
    Polar Surface Area: 127 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 268.3±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-012  (Modified Grain method)
    Subcooled liquid VP: 4.4E-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):  22.41
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.294 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.830E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -12.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4132
   Biowin2 (Non-Linear Model)     :   0.0655
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9439  (months      )
   Biowin4 (Primary Survey Model) :   3.9068  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2669
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2063
 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):  5.87E-008 Pa (4.4E-010 mm Hg)
  Log Koa (Koawin est  ): 15.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.1 
       Octanol/air (Koa) model:  547 
   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 =  36.3857 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.528 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    :  228.7
      Log Koc:  2.359 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.423 (BCF = 26.47)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.768E+011  hours   (7.368E+009 days)
    Half-Life from Model Lake : 1.929E+012  hours   (8.038E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.000112        7.06         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.177           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

    Click to predict properties on the Chemicalize site


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