ChemSpider 2D Image | (1R,3r,5S)-Bicyclo[3.1.0]hexan-3-ol | C6H10O

(1R,3r,5S)-Bicyclo[3.1.0]hexan-3-ol

  • Molecular FormulaC6H10O
  • Average mass98.143 Da
  • Monoisotopic mass98.073166 Da
  • ChemSpider ID10288729

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,3r,5S)-Bicyclo[3.1.0]hexan-3-ol [ACD/IUPAC Name]
(1R,3r,5S)-Bicyclo[3.1.0]hexan-3-ol [German] [ACD/IUPAC Name]
(1R,3r,5S)-Bicyclo[3.1.0]hexan-3-ol [French] [ACD/IUPAC Name]
Bicyclo[3.1.0]hexan-3-ol, (1R,5S)- [ACD/Index Name]
(1R,3S,5S)-REL-BICYCLO[3.1.0]HEXAN-3-OL
694-43-9 [RN]
97%
cis-(1r,3r,5s)-bicyclo[3.1.0]hexan-3-ol
cis-Bicyclo[3.1.0]hexan-3-ol
cis-bicyclo<3.1.0>hexan-3-ol
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 170.5±8.0 °C at 760 mmHg
    Vapour Pressure: 0.5±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 47.4±6.0 kJ/mol
    Flash Point: 64.6±10.9 °C
    Index of Refraction: 1.560
    Molar Refractivity: 27.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.63
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 3.17
    ACD/KOC (pH 5.5): 79.45
    ACD/LogD (pH 7.4): 0.96
    ACD/BCF (pH 7.4): 3.17
    ACD/KOC (pH 7.4): 79.45
    Polar Surface Area: 20 Å2
    Polarizability: 10.8±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 84.5±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  153.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.551e+004
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18376 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-006  atm-m3/mole
   Group Method:   6.14E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.721E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -4.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8596
   Biowin2 (Non-Linear Model)     :   0.9389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1423  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8356  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6778
   Biowin6 (MITI Non-Linear Model):   0.7345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7272
 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):  135 Pa (1.01 mm Hg)
  Log Koa (Koawin est  ): 5.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-008 
       Octanol/air (Koa) model:  6.67E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-007 
       Mackay model           :  1.78E-006 
       Octanol/air (Koa) model:  5.33E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6438 E-12 cm3/molecule-sec
      Half-Life =     1.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.29E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.779
      Log Koc:  0.891 

 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 = 0.361 (BCF = 2.296)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      945.7  hours   (39.4 days)
    Half-Life from Model Lake :  1.04E+004  hours   (433.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.29            29.7         1000       
   Water     38              360          1000       
   Soil      59.6            720          1000       
   Sediment  0.0853          3.24e+003    0          
     Persistence Time: 409 hr

    Click to predict properties on the Chemicalize site


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