ChemSpider 2D Image | 4-(2-Methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene | C18H24O2

4-(2-Methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene

  • Molecular FormulaC18H24O2
  • Average mass272.382 Da
  • Monoisotopic mass272.177643 Da
  • ChemSpider ID2131359

More details:

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

3-Oxabicyclo[3.3.1]non-6-ene, 4-(2-methoxyphenyl)-6,8,9-trimethyl- [ACD/Index Name]
4-(2-Methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en [German] [ACD/IUPAC Name]
4-(2-Methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene [ACD/IUPAC Name]
4-(2-Methoxy-phenyl)-6,8,9-trimethyl-3-oxa-bicyclo[3.3.1]non-6-ene
4-(2-Méthoxyphényl)-6,8,9-triméthyl-3-oxabicyclo[3.3.1]non-6-ène [French] [ACD/IUPAC Name]
315192-97-3 [RN]
6-(2-methoxyphenyl)-2,4,9-trimethyl-7-oxabicyclo[3.3.1]non-3-ene
AC1MEI4F
AGN-PC-00HSDY
HMS645O19
More...

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

AG-690/11378152 [DBID]
BAS 00529628 [DBID]
ChemDiv1_020743 [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: 358.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 127.7±27.4 °C
Index of Refraction: 1.512
Molar Refractivity: 81.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 2995.70
ACD/KOC (pH 5.5): 10716.97
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 2995.70
ACD/KOC (pH 7.4): 10716.97
Polar Surface Area: 18 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 271.2±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000131 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):  0.6644
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55704 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.171E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -4.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4024
   Biowin2 (Non-Linear Model)     :   0.1150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5304  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5221  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1989
   Biowin6 (MITI Non-Linear Model):   0.0278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0542
 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):  0.0175 Pa (0.000131 mm Hg)
  Log Koa (Koawin est  ): 9.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000172 
       Octanol/air (Koa) model:  0.000678 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00617 
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.0514 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.1700 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 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): 0.00986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6864
      Log Koc:  3.837 

 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 = 3.290 (BCF = 1952)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      722.8  hours   (30.12 days)
    Half-Life from Model Lake :       8023  hours   (334.3 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.93  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0143          0.462        1000       
   Water     10.1            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  33.9            8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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