ChemSpider 2D Image | epofenonane | C20H32O2

epofenonane

  • Molecular FormulaC20H32O2
  • Average mass304.467 Da
  • Monoisotopic mass304.240234 Da
  • ChemSpider ID38551

More details:

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

260-685-9 [EINECS]
2-Ethyl-3-(3-ethyl-5-(4-ethylphenoxy)pentyl)-2-methyloxirane
2-Ethyl-3-[3-ethyl-5-(4-ethylphenoxy)pentyl]-2-methyloxiran
2-Ethyl-3-[3-ethyl-5-(4-ethylphenoxy)pentyl]-2-methyloxiran [German] [ACD/IUPAC Name]
2-Ethyl-3-[3-ethyl-5-(4-ethylphenoxy)pentyl]-2-methyloxirane [ACD/IUPAC Name]
2-Éthyl-3-[3-éthyl-5-(4-éthylphénoxy)pentyl]-2-méthyloxirane [French] [ACD/IUPAC Name]
57342-02-6 [RN]
6,7-Epoxy-1-(p-ethylphenoxy)-3-ethyl-7-methylnonane
6,7-Epoxy-3-ethyl-7-methylnonyl 4-Ethylphenyl Ether
epofenonane
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 392.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 130.2±19.9 °C
Index of Refraction: 1.490
Molar Refractivity: 93.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 5.80
ACD/BCF (pH 5.5): 14981.56
ACD/KOC (pH 5.5): 33919.64
ACD/LogD (pH 7.4): 5.80
ACD/BCF (pH 7.4): 14981.56
ACD/KOC (pH 7.4): 33919.64
Polar Surface Area: 22 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 322.0±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) =  6.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.08E-006  (Modified Grain method)
    Subcooled liquid VP: 7.14E-005 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):  0.01518
       log Kow used: 6.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012687 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-005  atm-m3/mole
   Group Method:   8.10E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.396E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.89  (KowWin est)
  Log Kaw used:  -3.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2579
   Biowin2 (Non-Linear Model)     :   0.0255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1726  (months      )
   Biowin4 (Primary Survey Model) :   3.2539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3077
   Biowin6 (MITI Non-Linear Model):   0.1337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3696
 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):  0.00952 Pa (7.14E-005 mm Hg)
  Log Koa (Koawin est  ): 10.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000315 
       Octanol/air (Koa) model:  0.00359 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0113 
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  0.223 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.0121 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.272E+004
      Log Koc:  4.356 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.120E+000  L/mol-sec
  Ka Half-Life at pH 7:      71.620  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.603 (BCF = 4.011e+004)
       log Kow used: 6.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      80.37  hours   (3.349 days)
    Half-Life from Model Lake :       1023  hours   (42.63 days)

 Removal In Wastewater Treatment:
    Total removal:              93.79  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.0498          5.03         1000       
   Water     1.63            1.44e+003    1000       
   Soil      30.8            2.88e+003    1000       
   Sediment  67.5            1.3e+004     0          
     Persistence Time: 4.52e+003 hr

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