ChemSpider 2D Image | Ethyl 2-[(4-chloro-2-fluorophenyl)sulfamoyl]-1-cyclohexene-1-carboxylate | C15H17ClFNO4S

Ethyl 2-[(4-chloro-2-fluorophenyl)sulfamoyl]-1-cyclohexene-1-carboxylate

  • Molecular FormulaC15H17ClFNO4S
  • Average mass361.816 Da
  • Monoisotopic mass361.055084 Da
  • ChemSpider ID8082629

More details:

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

1-Cyclohexene-1-carboxylic acid, 2-[[(4-chloro-2-fluorophenyl)amino]sulfonyl]-, ethyl ester [ACD/Index Name]
2-[(4-Chloro-2-fluorophényl)sulfamoyl]-1-cyclohexène-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-[(4-chloro-2-fluorophenyl)sulfamoyl]-1-cyclohexene-1-carboxylate [ACD/IUPAC Name]
ethyl 2-[(4-chloro-2-fluorophenyl)sulfamoyl]cyclohex-1-ene-1-carboxylate
Ethyl-2-[(4-chlor-2-fluorphenyl)sulfamoyl]-1-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
ethyl 2-[N-(4-chloro-2-fluorophenyl)sulfamoyl]cyclohex-1-ene-1-carboxylate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL375740/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 457.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.4±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 85.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 389.05
ACD/KOC (pH 5.5): 2484.44
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 326.64
ACD/KOC (pH 7.4): 2085.90
Polar Surface Area: 81 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 257.9±5.0 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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-008  (Modified Grain method)
    Subcooled liquid VP: 6.51E-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):  1.106
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.682E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -6.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2429
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9263  (months      )
   Biowin4 (Primary Survey Model) :   3.4028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1564
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2143
 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):  8.68E-005 Pa (6.51E-007 mm Hg)
  Log Koa (Koawin est  ): 10.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0346 
       Octanol/air (Koa) model:  0.0115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.555 
       Mackay model           :  0.734 
       Octanol/air (Koa) model:  0.478 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.9894 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.061 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.645 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1691
      Log Koc:  3.228 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.237E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.521  years  
  Kb Half-Life at pH 7:      35.212  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.615 (BCF = 412.2)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.041E+005  hours   (4337 days)
    Half-Life from Model Lake : 1.136E+006  hours   (4.732E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.00698         0.271        1000       
   Water     12.3            1.44e+003    1000       
   Soil      79.9            2.88e+003    1000       
   Sediment  7.8             1.3e+004     0          
     Persistence Time: 1.79e+003 hr

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