ChemSpider 2D Image | 2-Bornanol, 2-methyl- | C11H20O

2-Bornanol, 2-methyl-

  • Molecular FormulaC11H20O
  • Average mass168.276 Da
  • Monoisotopic mass168.151413 Da
  • ChemSpider ID16024

More details:



Featured data source



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

1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol [ACD/IUPAC Name]
1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol [German] [ACD/IUPAC Name]
1,2,7,7-Tétraméthylbicyclo[2.2.1]heptan-2-ol [French] [ACD/IUPAC Name]
2-Bornanol, 2-methyl-
Bicyclo[2.2.1]heptan-2-ol, 1,2,7,7-tetramethyl- [ACD/Index Name]
112548-27-3 [RN]
18680-50-7 [RN]
2371-42-8 [RN]
27695-81-4 [RN]
2-Methylisoborneol
More...

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

CCRIS 6593 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 208.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.8±6.0 kJ/mol
Flash Point: 83.5±10.9 °C
Index of Refraction: 1.493
Molar Refractivity: 50.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.68
ACD/KOC (pH 5.5): 848.75
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.68
ACD/KOC (pH 7.4): 848.75
Polar Surface Area: 20 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 173.8±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.032  (Modified Grain method)
    Subcooled liquid VP: 0.0362 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):  305.1
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  345.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.90E-006  atm-m3/mole
   Group Method:   2.68E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.322E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -3.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1156
   Biowin2 (Non-Linear Model)     :   0.0105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1909  (months      )
   Biowin4 (Primary Survey Model) :   3.1446  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4876
   Biowin6 (MITI Non-Linear Model):   0.3828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8055
 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):  4.83 Pa (0.0362 mm Hg)
  Log Koa (Koawin est  ): 6.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.22E-007 
       Octanol/air (Koa) model:  1.38E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.24E-005 
       Mackay model           :  4.97E-005 
       Octanol/air (Koa) model:  0.00011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2400 E-12 cm3/molecule-sec
      Half-Life =     1.477 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.61E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.89
      Log Koc:  1.929 

 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 = 1.845 (BCF = 69.96)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      284.7  hours   (11.86 days)
    Half-Life from Model Lake :       3215  hours   (134 days)

 Removal In Wastewater Treatment:
    Total removal:               9.51  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.22  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.691           35.4         1000       
   Water     14.7            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  0.785           1.3e+004     0          
     Persistence Time: 1.6e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form