ChemSpider 2D Image | CAMPHANEDIOL | C10H18O2

CAMPHANEDIOL

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID9943678

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2S,3R,4S)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2,3-diol [German] [ACD/IUPAC Name]
(1R,2S,3R,4S)-1,7,7-Trimethylbicyclo[2.2.1]heptane-2,3-diol [ACD/IUPAC Name]
(1R,2S,3R,4S)-1,7,7-Triméthylbicyclo[2.2.1]heptane-2,3-diol [French] [ACD/IUPAC Name]
56614-57-4 [RN]
Bicyclo[2.2.1]heptane-2,3-diol, 1,7,7-trimethyl-, (1R,2S,3R,4S)- [ACD/Index Name]
CAMPHANEDIOL
(+,-)-exo,exo-2,3-Camphanediol
(±)-EXO EXO-2 3-CAMPHANEDIOL 97
(±)-exo,exo-2,3-Camphanediol
(±)-exo,exo-2,3-Camphanediol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9K7U161D1G [DBID]
UNII:9K7U161D1G [DBID]
CCRIS 4693 [DBID]
UNII-9K7U161D1G [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: 261.7±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 58.0±6.0 kJ/mol
    Flash Point: 119.5±13.0 °C
    Index of Refraction: 1.535
    Molar Refractivity: 47.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 8.70
    ACD/KOC (pH 5.5): 163.75
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 8.70
    ACD/KOC (pH 7.4): 163.75
    Polar Surface Area: 40 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 42.0±3.0 dyne/cm
    Molar Volume: 152.4±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000268  (Modified Grain method)
    Subcooled liquid VP: 0.00067 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):  2085
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20751 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-007  atm-m3/mole
   Group Method:   5.60E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.879E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -4.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6161
   Biowin2 (Non-Linear Model)     :   0.3498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7186  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7412
   Biowin6 (MITI Non-Linear Model):   0.6364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0728
 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):  0.0893 Pa (0.00067 mm Hg)
  Log Koa (Koawin est  ): 6.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E-005 
       Octanol/air (Koa) model:  1.29E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00121 
       Mackay model           :  0.00268 
       Octanol/air (Koa) model:  0.000103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2181 E-12 cm3/molecule-sec
      Half-Life =     0.621 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.624 (BCF = 4.208)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3119  hours   (130 days)
    Half-Life from Model Lake : 3.414E+004  hours   (1422 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.661           14.9         1000       
   Water     35              900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 807 hr

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