ChemSpider 2D Image | Ethyl (4-cyclohexylphenoxy)acetate | C16H22O3

Ethyl (4-cyclohexylphenoxy)acetate

  • Molecular FormulaC16H22O3
  • Average mass262.344 Da
  • Monoisotopic mass262.156891 Da
  • ChemSpider ID4465290

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

(4-Cyclohexylphénoxy)acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-(4-cyclohexylphenoxy)-, ethyl ester [ACD/Index Name]
Ethyl (4-cyclohexylphenoxy)acetate [ACD/IUPAC Name]
Ethyl-(4-cyclohexylphenoxy)acetat [German] [ACD/IUPAC Name]
(4-Cyclohexyl-phenoxy)-acetic acid ethyl ester
893764-63-1 [RN]
acetic acid, (4-cyclohexylphenoxy), ethyl ester
acetic acid, (4-cyclohexylphenoxy)-, ethyl ester
C16H22O3
ethyl 2-(4-cyclohexylphenoxy)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4070/0173410 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 369.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 154.5±17.8 °C
Index of Refraction: 1.513
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1068.88
ACD/KOC (pH 5.5): 5125.16
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1068.88
ACD/KOC (pH 7.4): 5125.16
Polar Surface Area: 36 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 247.6±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000165 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):  1.262
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-005  atm-m3/mole
   Group Method:   3.01E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.808E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -3.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9834
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6266  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6916
   Biowin6 (MITI Non-Linear Model):   0.8212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0952
 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):  0.022 Pa (0.000165 mm Hg)
  Log Koa (Koawin est  ): 8.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  3.49E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0049 
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  0.00279 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3055 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4094
      Log Koc:  3.612 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.205E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.908  days   
  Kb Half-Life at pH 7:      19.076  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.090 (BCF = 1231)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      67.97  hours   (2.832 days)
    Half-Life from Model Lake :      877.3  hours   (36.55 days)

 Removal In Wastewater Treatment:
    Total removal:              75.08  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.26  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.227           6.53         1000       
   Water     11.9            900          1000       
   Soil      64.9            1.8e+003     1000       
   Sediment  22.9            8.1e+003     0          
     Persistence Time: 1.34e+003 hr




                    

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