ChemSpider 2D Image | (1R,7S)-8-Oxabicyclo[5.1.0]octane | C7H12O

(1R,7S)-8-Oxabicyclo[5.1.0]octane

  • Molecular FormulaC7H12O
  • Average mass112.170 Da
  • Monoisotopic mass112.088814 Da
  • ChemSpider ID558148
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1R,7S)-8-Oxabicyclo[5.1.0]octan [German] [ACD/IUPAC Name]
(1R,7S)-8-Oxabicyclo[5.1.0]octane [ACD/IUPAC Name]
(1R,7S)-8-Oxabicyclo[5.1.0]octane [French] [ACD/IUPAC Name]
8-Oxabicyclo[5.1.0]octane, (1R,7S)- [ACD/Index Name]
(1R,7S)-rel-8-Oxabicyclo(5.1.0)octane
76519-87-4 [RN]
8-Oxabicyclo[5.1.0]octane [ACD/Index Name] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 148.9±8.0 °C at 760 mmHg
Vapour Pressure: 5.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.0±3.0 kJ/mol
Flash Point: 30.0±15.3 °C
Index of Refraction: 1.472
Molar Refractivity: 31.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.29
ACD/KOC (pH 5.5): 171.58
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.29
ACD/KOC (pH 7.4): 171.58
Polar Surface Area: 13 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 114.0±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) =  2.15
    Log Kow (Exper. database match) =  1.26
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  138.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8979
       log Kow used: 1.26 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7285.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-004  atm-m3/mole
   Group Method:   9.30E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.425E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (exp database)
  Log Kaw used:  -2.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3468
   Biowin2 (Non-Linear Model)     :   0.1178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9426  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6762  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5034
   Biowin6 (MITI Non-Linear Model):   0.5260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0577
 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):  1.07E+003 Pa (8.01 mm Hg)
  Log Koa (Koawin est  ): 3.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-009 
       Octanol/air (Koa) model:  4.99E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-007 
       Mackay model           :  2.25E-007 
       Octanol/air (Koa) model:  3.99E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7814 E-12 cm3/molecule-sec
      Half-Life =     1.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.495 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.63E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.39
      Log Koc:  1.468 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.139E+000  L/mol-sec
  Ka Half-Life at pH 7:      37.499  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.270 (BCF = 1.863)
       log Kow used: 1.26 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000219 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.912  hours
    Half-Life from Model Lake :      131.5  hours   (5.479 days)

 Removal In Wastewater Treatment:
    Total removal:              11.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.68  percent
    Total to Air:                9.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.57            33           1000       
   Water     44.6            360          1000       
   Soil      45.7            720          1000       
   Sediment  0.0957          3.24e+003    0          
     Persistence Time: 212 hr




                    

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