ChemSpider 2D Image | 4-(2-Benzyloxy-phenyl)-6,8,9-trimethyl-3-oxa-bicyclo[3.3.1]non-6-ene | C24H28O2

4-(2-Benzyloxy-phenyl)-6,8,9-trimethyl-3-oxa-bicyclo[3.3.1]non-6-ene

  • Molecular FormulaC24H28O2
  • Average mass348.478 Da
  • Monoisotopic mass348.208923 Da
  • ChemSpider ID2375825

More details:

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

3-Oxabicyclo[3.3.1]non-6-ene, 6,8,9-trimethyl-4-[2-(phenylmethoxy)phenyl]- [ACD/Index Name]
4-(2-Benzyloxy-phenyl)-6,8,9-trimethyl-3-oxa-bicyclo[3.3.1]non-6-ene
4-[2-(Benzyloxy)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en [German] [ACD/IUPAC Name]
4-[2-(Benzyloxy)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene [ACD/IUPAC Name]
4-[2-(Benzyloxy)phényl]-6,8,9-triméthyl-3-oxabicyclo[3.3.1]non-6-ène [French] [ACD/IUPAC Name]
2-(phenylmethoxy)-1-(6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)benzene
2,4,9-trimethyl-6-(2-phenylmethoxyphenyl)-7-oxabicyclo[3.3.1]non-3-ene
302344-51-0 [RN]

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

BAS 00899857 [DBID]
TimTec1_000907 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 458.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 161.2±28.3 °C
Index of Refraction: 1.551
Molar Refractivity: 105.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 6.35
ACD/BCF (pH 5.5): 39145.25
ACD/KOC (pH 5.5): 67456.36
ACD/LogD (pH 7.4): 6.35
ACD/BCF (pH 7.4): 39145.25
ACD/KOC (pH 7.4): 67456.36
Polar Surface Area: 18 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 331.9±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) =  6.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  0.00826
       log Kow used: 6.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026173 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.642E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.89  (KowWin est)
  Log Kaw used:  -5.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4943
   Biowin2 (Non-Linear Model)     :   0.2105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3843  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0425
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1325
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 12.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.432 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.8829 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.783 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.761E+005
      Log Koc:  5.441 

 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 = 4.605 (BCF = 4.031e+004)
       log Kow used: 6.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.012E+004  hours   (421.8 days)
    Half-Life from Model Lake : 1.106E+005  hours   (4607 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       0.00712         0.454        1000       
   Water     2.22            900          1000       
   Soil      29.3            1.8e+003     1000       
   Sediment  68.4            8.1e+003     0          
     Persistence Time: 3e+003 hr

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