ChemSpider 2D Image | 2-(2-Methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol | C17H24O2

2-(2-Methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

  • Molecular FormulaC17H24O2
  • Average mass260.371 Da
  • Monoisotopic mass260.177643 Da
  • ChemSpider ID2352944

More details:

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

2-(2-Methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol [ACD/IUPAC Name]
2-(2-Methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol [German] [ACD/IUPAC Name]
2-(2-Methoxy-phenyl)-1,3,3-trimethyl-bicyclo[2.2.1]heptan-2-ol
2-(2-Méthoxyphényl)-1,3,3-triméthylbicyclo[2.2.1]heptan-2-ol [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptan-2-ol, 2-(2-methoxyphenyl)-1,3,3-trimethyl- [ACD/Index Name]
470692-43-4 [RN]
VS-12144

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

AG-690/34686022 [DBID]
BAS 00288167 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 368.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.9±3.0 kJ/mol
    Flash Point: 151.5±17.4 °C
    Index of Refraction: 1.548
    Molar Refractivity: 76.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 3.80
    ACD/BCF (pH 5.5): 451.45
    ACD/KOC (pH 5.5): 2765.49
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 451.45
    ACD/KOC (pH 7.4): 2765.49
    Polar Surface Area: 29 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 242.0±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-006  (Modified Grain method)
    Subcooled liquid VP: 9.91E-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):  7.86
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6533 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.925E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -5.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2037
   Biowin2 (Non-Linear Model)     :   0.0263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9293  (months      )
   Biowin4 (Primary Survey Model) :   3.0889  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4417
   Biowin6 (MITI Non-Linear Model):   0.2086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0092
 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):  0.00132 Pa (9.91E-006 mm Hg)
  Log Koa (Koawin est  ): 10.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00227 
       Octanol/air (Koa) model:  0.00746 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0758 
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  0.374 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1353 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1497
      Log Koc:  3.175 

 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 = 2.844 (BCF = 698.2)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.953E+004  hours   (1230 days)
    Half-Life from Model Lake : 3.222E+005  hours   (1.343E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.0808          8.24         1000       
   Water     9.14            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  11.4            1.3e+004     0          
     Persistence Time: 2.43e+003 hr

    Click to predict properties on the Chemicalize site


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