ChemSpider 2D Image | 1,3,3-Trimethylbicyclo[2.2.1]heptan-2-ol | C10H18O

1,3,3-Trimethylbicyclo[2.2.1]heptan-2-ol

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID14665

More details:






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

1,3,3-Trimethylbicyclo[2.2.1]heptan-2-ol [ACD/IUPAC Name]
1,3,3-Trimethylbicyclo[2.2.1]heptan-2-ol [German] [ACD/IUPAC Name]
1,3,3-Triméthylbicyclo[2.2.1]heptan-2-ol [French] [ACD/IUPAC Name]
1632-73-1 [RN]
216-639-5 [EINECS]
Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl- [ACD/Index Name]
(-)-α-fenchol
(+)-Fenchol
(1R)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-ol [ACD/IUPAC Name]
(1R)-endo-(+)-Fenchyl alcohol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AB-131/40897226 [DBID]
AI3-00733 [DBID]
BRN 2038083 [DBID]
FEMA No. 2480 [DBID]
MFCD00003760 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 202.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.1±6.0 kJ/mol
Flash Point: 73.9±0.0 °C
Index of Refraction: 1.502
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.30
ACD/KOC (pH 5.5): 638.94
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.30
ACD/KOC (pH 7.4): 638.94
Polar Surface Area: 20 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 155.4±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) =  2.85
    Log Kow (Exper. database match) =  3.17
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0247  (Modified Grain method)
    MP  (exp database):  43.5 deg C
    VP  (exp database):  1.13E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.172 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  461.4
       log Kow used: 3.17 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  742.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-006  atm-m3/mole
   Group Method:   2.94E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.087E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (exp database)
  Log Kaw used:  -3.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4650
   Biowin2 (Non-Linear Model)     :   0.1809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6349
   Biowin6 (MITI Non-Linear Model):   0.5947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2195
 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):  22.9 Pa (0.172 mm Hg)
  Log Koa (Koawin est  ): 6.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-007 
       Octanol/air (Koa) model:  1.32E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.72E-006 
       Mackay model           :  1.05E-005 
       Octanol/air (Koa) model:  0.000106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0825 E-12 cm3/molecule-sec
      Half-Life =     0.965 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.59E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.62
      Log Koc:  1.745 

 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 = 1.741 (BCF = 55.07)
       log Kow used: 3.17 (expkow database)

 Volatilization from Water:
    Henry LC:  2.94E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      248.6  hours   (10.36 days)
    Half-Life from Model Lake :       2816  hours   (117.3 days)

 Removal In Wastewater Treatment:
    Total removal:               7.57  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.28  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       0.791           23.2         1000       
   Water     18.6            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.624           8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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