ChemSpider 2D Image | Ethyl 2-[(4-fluorophenyl)amino]-1-cyclohexene-1-carboxylate | C15H18FNO2

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

  • Molecular FormulaC15H18FNO2
  • Average mass263.307 Da
  • Monoisotopic mass263.132172 Da
  • ChemSpider ID623955

More details:

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

1-Cyclohexene-1-carboxylic acid, 2-[(4-fluorophenyl)amino]-, ethyl ester [ACD/Index Name]
2-[(4-Fluorophényl)amino]-1-cyclohexène-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-[(4-fluorophenyl)amino]-1-cyclohexene-1-carboxylate [ACD/IUPAC Name]
Ethyl-2-[(4-fluorphenyl)amino]-1-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
695198-39-1 [RN]
ethyl 2-((4-fluorophenyl)amino)cyclohex-1-enecarboxylate
ethyl 2-(4-fluoroanilino)cyclohexene-1-carboxylate
ethyl 2-[(4-fluorophenyl)amino]cyclohex-1-ene-1-carboxylate
ethyl 2-[(4-fluorophenyl)amino]cyclohex-1-enecarboxylate
MFCD03855371

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

A3314/0140870 [DBID]
ZINC00111309 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 363.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.0±3.0 kJ/mol
    Flash Point: 173.9±27.9 °C
    Index of Refraction: 1.572
    Molar Refractivity: 72.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 213.40
    ACD/KOC (pH 5.5): 1617.50
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 213.40
    ACD/KOC (pH 7.4): 1617.51
    Polar Surface Area: 38 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 219.0±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000182 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):  6.334
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  213.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.428E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -5.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2474
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2156  (months      )
   Biowin4 (Primary Survey Model) :   3.6019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2938
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1852
 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):  0.0243 Pa (0.000182 mm Hg)
  Log Koa (Koawin est  ): 9.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000124 
       Octanol/air (Koa) model:  0.00233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00445 
       Mackay model           :  0.00979 
       Octanol/air (Koa) model:  0.157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.1840 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.472 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): 0.00712 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1347
      Log Koc:  3.129 

 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 = 2.454 (BCF = 284.3)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.932E+004  hours   (1222 days)
    Half-Life from Model Lake :   3.2E+005  hours   (1.333E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.00758         0.281        1000       
   Water     13              1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  4.97            1.3e+004     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement