ChemSpider 2D Image | (1R,2R,5S,6S)-9-Oxatricyclo[4.2.1.1~2,5~]dec-7-en-10-one | C9H10O2

(1R,2R,5S,6S)-9-Oxatricyclo[4.2.1.12,5]dec-7-en-10-one

  • Molecular FormulaC9H10O2
  • Average mass150.174 Da
  • Monoisotopic mass150.068085 Da
  • ChemSpider ID2035974

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2R,5S,6S)-9-Oxatricyclo[4.2.1.12,5]dec-7-en-10-on [German] [ACD/IUPAC Name]
(1R,2R,5S,6S)-9-Oxatricyclo[4.2.1.12,5]dec-7-en-10-one [ACD/IUPAC Name]
(1R,2R,5S,6S)-9-Oxatricyclo[4.2.1.12,5]déc-7-én-10-one [French] [ACD/IUPAC Name]
9-Oxatricyclo[4.2.1.12,5]dec-7-en-10-one, (1R,2R,5S,6S)- [ACD/Index Name]
(1R,2R,5S,6S)-9-oxatricyclo[4.2.1.1(2,5)]dec-7-en-10-one
84525-43-9 [RN]
MFCD24737180

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

ZINC03851548 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 264.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.2±3.0 kJ/mol
Flash Point: 124.6±20.9 °C
Index of Refraction: 1.561
Molar Refractivity: 39.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.00
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 35.75
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.04
ACD/KOC (pH 7.4): 35.75
Polar Surface Area: 26 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 120.3±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.064  (Modified Grain method)
    Subcooled liquid VP: 0.0905 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):  8.442e+004
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17870 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.498E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -5.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3355
   Biowin2 (Non-Linear Model)     :   0.0471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8361  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4862
   Biowin6 (MITI Non-Linear Model):   0.2552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0423
 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):  12.1 Pa (0.0905 mm Hg)
  Log Koa (Koawin est  ): 5.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E-007 
       Octanol/air (Koa) model:  2.9E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.98E-006 
       Mackay model           :  1.99E-005 
       Octanol/air (Koa) model:  2.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.0279 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.035 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 1.44E-005 (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 = 0.500 (BCF = 3.162)
       log Kow used: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3987  hours   (166.1 days)
    Half-Life from Model Lake :  4.36E+004  hours   (1817 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.121           0.826        1000       
   Water     47.7            360          1000       
   Soil      52              720          1000       
   Sediment  0.088           3.24e+003    0          
     Persistence Time: 342 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.064  (Modified Grain method)
    Subcooled liquid VP: 0.0905 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):  8.442e+004
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17870 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.498E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -5.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3355
   Biowin2 (Non-Linear Model)     :   0.0471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8361  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4862
   Biowin6 (MITI Non-Linear Model):   0.2552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0423
 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):  12.1 Pa (0.0905 mm Hg)
  Log Koa (Koawin est  ): 5.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E-007 
       Octanol/air (Koa) model:  2.9E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.98E-006 
       Mackay model           :  1.99E-005 
       Octanol/air (Koa) model:  2.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.0279 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.035 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 1.44E-005 (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 = 0.500 (BCF = 3.162)
       log Kow used: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3987  hours   (166.1 days)
    Half-Life from Model Lake :  4.36E+004  hours   (1817 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.121           0.826        1000       
   Water     47.7            360          1000       
   Soil      52              720          1000       
   Sediment  0.088           3.24e+003    0          
     Persistence Time: 342 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.064  (Modified Grain method)
    Subcooled liquid VP: 0.0905 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):  8.442e+004
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17870 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.498E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -5.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3355
   Biowin2 (Non-Linear Model)     :   0.0471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8361  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4862
   Biowin6 (MITI Non-Linear Model):   0.2552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0423
 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):  12.1 Pa (0.0905 mm Hg)
  Log Koa (Koawin est  ): 5.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E-007 
       Octanol/air (Koa) model:  2.9E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.98E-006 
       Mackay model           :  1.99E-005 
       Octanol/air (Koa) model:  2.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.0279 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.035 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 1.44E-005 (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 = 0.500 (BCF = 3.162)
       log Kow used: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3987  hours   (166.1 days)
    Half-Life from Model Lake :  4.36E+004  hours   (1817 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.121           0.826        1000       
   Water     47.7            360          1000       
   Soil      52              720          1000       
   Sediment  0.088           3.24e+003    0          
     Persistence Time: 342 hr

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