ChemSpider 2D Image | 4-[3-(Cyclopentyloxy)-4-methoxyphenyl]-4-(fluoromethyl)cyclohexanone | C19H25FO3

4-[3-(Cyclopentyloxy)-4-methoxyphenyl]-4-(fluoromethyl)cyclohexanone

  • Molecular FormulaC19H25FO3
  • Average mass320.398 Da
  • Monoisotopic mass320.178772 Da
  • ChemSpider ID8719088

More details:

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

4-[3-(Cyclopentyloxy)-4-methoxyphenyl]-4-(fluormethyl)cyclohexanon [German] [ACD/IUPAC Name]
4-[3-(Cyclopentyloxy)-4-methoxyphenyl]-4-(fluoromethyl)cyclohexanone [ACD/IUPAC Name]
4-[3-(Cyclopentyloxy)-4-méthoxyphényl]-4-(fluorométhyl)cyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 4-[3-(cyclopentyloxy)-4-methoxyphenyl]-4-(fluoromethyl)- [ACD/Index Name]
4-(3-Cyclopentyloxy-4-methoxy-phenyl)-4-fluoromethyl-cyclohexanone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL354656/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 449.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 217.7±23.6 °C
Index of Refraction: 1.521
Molar Refractivity: 86.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.88
ACD/KOC (pH 5.5): 1231.98
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.88
ACD/KOC (pH 7.4): 1231.98
Polar Surface Area: 36 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 284.9±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-007  (Modified Grain method)
    Subcooled liquid VP: 9.06E-006 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):  1.147
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64749 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.845E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -5.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6817
   Biowin2 (Non-Linear Model)     :   0.6855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1403  (months      )
   Biowin4 (Primary Survey Model) :   3.3640  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5969
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7945
 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):  0.00121 Pa (9.06E-006 mm Hg)
  Log Koa (Koawin est  ): 10.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00248 
       Octanol/air (Koa) model:  0.00438 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0823 
       Mackay model           :  0.166 
       Octanol/air (Koa) model:  0.259 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.6781 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.062E+004
      Log Koc:  4.026 

 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 = 2.825 (BCF = 668.3)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.008E+004  hours   (836.6 days)
    Half-Life from Model Lake : 2.192E+005  hours   (9133 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.066           3.79         1000       
   Water     10.3            1.44e+003    1000       
   Soil      77.3            2.88e+003    1000       
   Sediment  12.3            1.3e+004     0          
     Persistence Time: 2.1e+003 hr

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