ChemSpider 2D Image | (1R,2S,6R,7S)-4-Oxatricyclo[5.2.1.0~2,6~]decane-3,5-dione | C9H10O3

(1R,2S,6R,7S)-4-Oxatricyclo[5.2.1.02,6]decane-3,5-dione

  • Molecular FormulaC9H10O3
  • Average mass166.174 Da
  • Monoisotopic mass166.062988 Da
  • ChemSpider ID8710444

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2S,6R,7S)-4-Oxatricyclo[5.2.1.02,6]decan-3,5-dion [German] [ACD/IUPAC Name]
(1R,2S,6R,7S)-4-Oxatricyclo[5.2.1.02,6]decane-3,5-dione [ACD/IUPAC Name]
(1R,2S,6R,7S)-4-Oxatricyclo[5.2.1.02,6]décane-3,5-dione [French] [ACD/IUPAC Name]
(3aR,4S,7R,7aS)-rel-Hexahydro-4,7-methanoisobenzofuran-1,3-dione
14166-28-0 [RN]
4,7-Methanoisobenzofuran-1,3-dione, hexahydro-, (3aR,4S,7R,7aS)- [ACD/Index Name]
(1R,2S,3R,4S)-2,3-bicyclo<2.2.1>heptanedicarboxyli
(1R,2S,3R,4S)-2,3-bicyclo<2.2.1>heptanedicarboxylic anhydride
(3aR,4S,7R,7aS)-Hexahydro-4,7-methanoisobenzofuran-1,3-dione
[14166-28-0] [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 325.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 158.9±16.5 °C
Index of Refraction: 1.552
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.10
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.56
ACD/KOC (pH 5.5): 47.77
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.56
ACD/KOC (pH 7.4): 47.77
Polar Surface Area: 43 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 123.5±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0337  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1110
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3271.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.639E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -3.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6684
   Biowin2 (Non-Linear Model)     :   0.6568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8319  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3267
   Biowin6 (MITI Non-Linear Model):   0.1111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6338
 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):  4.35 Pa (0.0326 mm Hg)
  Log Koa (Koawin est  ): 5.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E-007 
       Octanol/air (Koa) model:  5.47E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.49E-005 
       Mackay model           :  5.52E-005 
       Octanol/air (Koa) model:  4.38E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0902 E-12 cm3/molecule-sec
      Half-Life =     1.756 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.075 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.01E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.59
      Log Koc:  1.292 

 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 = 0.888 (BCF = 7.732)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      61.22  hours   (2.551 days)
    Half-Life from Model Lake :      775.9  hours   (32.33 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  percent
    Total to Air:                0.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.23            42.1         1000       
   Water     30.4            360          1000       
   Soil      66.3            720          1000       
   Sediment  0.115           3.24e+003    0          
     Persistence Time: 420 hr

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