ChemSpider 2D Image | ENDO-NORBORNEOL | C7H12O

ENDO-NORBORNEOL

  • Molecular FormulaC7H12O
  • Average mass112.170 Da
  • Monoisotopic mass112.088814 Da
  • ChemSpider ID9150646
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1R,2S,4S)-Bicyclo[2.2.1]heptan-2-ol [ACD/IUPAC Name]
(1R,2S,4S)-Bicyclo[2.2.1]heptan-2-ol [German] [ACD/IUPAC Name]
(1R,2S,4S)-Bicyclo[2.2.1]heptan-2-ol [French] [ACD/IUPAC Name]
497-36-9 [RN]
Bicyclo[2.2.1]heptan-2-ol, (1R,2S,4S)- [ACD/Index Name]
ENDO-NORBORNEOL
rel-(1R,2S,4S)-Bicyclo[2.2.1]heptan-2-ol
(+)-endo-2-Norborneol
(1R,2S,4S)-(-)-endo-norborneol
(1S,3S,4R)-bicyclo[2.2.1]heptan-3-ol
More...

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

ZINC02508249 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 176.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.7 mmHg at 25°C
Enthalpy of Vaporization: 48.1±6.0 kJ/mol
Flash Point: 74.4±10.9 °C
Index of Refraction: 1.537
Molar Refractivity: 31.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.38
ACD/KOC (pH 5.5): 145.56
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.38
ACD/KOC (pH 7.4): 145.56
Polar Surface Area: 20 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 102.2±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) =  1.53
    Log Kow (Exper. database match) =  1.45
       Exper. Ref:  Lodge,KB (1999)
    Log Kow (Exper. database match) =  1.37
       Exper. Ref:  Lodge,KB (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0267  (Modified Grain method)
    MP  (exp database):  125 deg C
    BP  (exp database):  176.5 deg C
    Subcooled liquid VP: 0.264 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):  2.34e+004
       log Kow used: 1.37 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9804.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-006  atm-m3/mole
   Group Method:   8.68E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.684E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (exp database)
  Log Kaw used:  -3.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8529
   Biowin2 (Non-Linear Model)     :   0.9265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1113  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8153  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6558
   Biowin6 (MITI Non-Linear Model):   0.7004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6071
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  35.2 Pa (0.264 mm Hg)
  Log Koa (Koawin est  ): 5.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E-008 
       Octanol/air (Koa) model:  4.91E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.08E-006 
       Mackay model           :  6.82E-006 
       Octanol/air (Koa) model:  3.93E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9637 E-12 cm3/molecule-sec
      Half-Life =     0.825 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.901 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.35
      Log Koc:  1.157 

 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 = 0.355 (BCF = 2.264)
       log Kow used: 1.37 (expkow database)

 Volatilization from Water:
    Henry LC:  8.68E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      715.5  hours   (29.81 days)
    Half-Life from Model Lake :       7894  hours   (328.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.87            19.8         1000       
   Water     39              360          1000       
   Soil      59.1            720          1000       
   Sediment  0.0871          3.24e+003    0          
     Persistence Time: 392 hr




                    

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