ChemSpider 2D Image | 3-[(3-Chloro-4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid | C14H11ClFNO4

3-[(3-Chloro-4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

  • Molecular FormulaC14H11ClFNO4
  • Average mass311.693 Da
  • Monoisotopic mass311.036072 Da
  • ChemSpider ID2160567

More details:

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

3-[(3-Chlor-4-fluorphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-en-2-carbonsäure [German] [ACD/IUPAC Name]
3-[(3-Chloro-4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid [ACD/IUPAC Name]
7-Oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-[[(3-chloro-4-fluorophenyl)amino]carbonyl]- [ACD/Index Name]
Acide 3-[(3-chloro-4-fluorophényl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ène-2-carboxylique [French] [ACD/IUPAC Name]
3-[(3-chloro-4-fluoroanilino)carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
3-{[(3-chloro-4-fluorophenyl)amino]carbonyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
MFCD01355447

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

AK-968/37185084 [DBID]
BIM-0045746.P001 [DBID]
CBMicro_045588 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 573.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 300.4±30.1 °C
Index of Refraction: 1.650
Molar Refractivity: 71.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.28
ACD/LogD (pH 7.4): -1.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 68.3±3.0 dyne/cm
Molar Volume: 196.5±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-009  (Modified Grain method)
    Subcooled liquid VP: 1.04E-007 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):  779.2
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2599.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.474E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -14.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4578
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1985  (months      )
   Biowin4 (Primary Survey Model) :   3.8274  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2045
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4801
 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):  1.39E-005 Pa (1.04E-007 mm Hg)
  Log Koa (Koawin est  ): 16.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  4.04E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.887 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.6102 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.417 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.916 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.92
      Log Koc:  1.321 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.324E+013  hours   (1.385E+012 days)
    Half-Life from Model Lake : 3.626E+014  hours   (1.511E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       3.73e-009       0.926        1000       
   Water     38.3            1.44e+003    1000       
   Soil      61.6            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.4e+003 hr

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