ChemSpider 2D Image | 2-(4-Acetamido-2-fluorophenyl)-2-oxoethyl cyclohexanecarboxylate | C17H20FNO4

2-(4-Acetamido-2-fluorophenyl)-2-oxoethyl cyclohexanecarboxylate

  • Molecular FormulaC17H20FNO4
  • Average mass321.343 Da
  • Monoisotopic mass321.137634 Da
  • ChemSpider ID6521999

More details:

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

2-(4-Acetamido-2-fluorophenyl)-2-oxoethyl cyclohexanecarboxylate [ACD/IUPAC Name]
2-(4-Acetamido-2-fluorphenyl)-2-oxoethyl-cyclohexancarboxylat [German] [ACD/IUPAC Name]
Cyclohexanecarboxylate de 2-(4-acétamido-2-fluorophényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2-[4-(acetylamino)-2-fluorophenyl]-2-oxoethyl ester [ACD/Index Name]
cyclohexanecarboxylic acid [2-(4-acetamido-2-fluoro-phenyl)-2-keto-ethyl] ester

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

ZINC07091136 [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: 510.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.6±28.7 °C
Index of Refraction: 1.554
Molar Refractivity: 82.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 143.57
ACD/KOC (pH 5.5): 1217.98
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 143.57
ACD/KOC (pH 7.4): 1217.98
Polar Surface Area: 72 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 257.3±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-009  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  38.03
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  690.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.603E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -10.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1757
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1456  (months      )
   Biowin4 (Primary Survey Model) :   3.8097  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5472
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8523
 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):  3.35E-005 Pa (2.51E-007 mm Hg)
  Log Koa (Koawin est  ): 13.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0896 
       Octanol/air (Koa) model:  9.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.764 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3761 E-12 cm3/molecule-sec
      Half-Life =     0.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  204.7
      Log Koc:  2.311 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.892E-001  L/mol-sec
  Kb Half-Life at pH 8:      42.402  days   
  Kb Half-Life at pH 7:       1.161  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.609 (BCF = 4.064)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.611E+009  hours   (1.088E+008 days)
    Half-Life from Model Lake : 2.848E+010  hours   (1.187E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       1.18e-005       11           1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.185           1.3e+004     0          
     Persistence Time: 2.57e+003 hr

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