ChemSpider 2D Image | exo,exo-7-Oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylic acid | C8H8O5

exo,exo-7-Oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylic acid

  • Molecular FormulaC8H8O5
  • Average mass184.146 Da
  • Monoisotopic mass184.037170 Da
  • ChemSpider ID9237257

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2S,3R,4S)-7-Oxabicyclo[2.2.1]hept-5-en-2,3-dicarbonsäure [German] [ACD/IUPAC Name]
(1R,2S,3R,4S)-7-Oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid [ACD/IUPAC Name]
28871-62-7 [RN]
7-Oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylic acid, exo,exo-
7-Oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, (1R,2S,3R,4S)- [ACD/Index Name]
Acide (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ène-2,3-dicarboxylique [French] [ACD/IUPAC Name]
exo,exo-7-Oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylic acid
rel-(1R,2S,3R,4S)-7-Oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
(exo,exo)-7-Oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
1284228-20-1 [RN]
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 464.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±6.0 kJ/mol
    Flash Point: 199.1±22.2 °C
    Index of Refraction: 1.602
    Molar Refractivity: 39.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.38
    ACD/LogD (pH 5.5): -2.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.55
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 84 Å2
    Polarizability: 15.5±0.5 10-24cm3
    Surface Tension: 74.9±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000122 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):  4818
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0229e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.582E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -12.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4579
   Biowin2 (Non-Linear Model)     :   0.1481
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5128  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3435  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5902
   Biowin6 (MITI Non-Linear Model):   0.2518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9631
 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):  0.0163 Pa (0.000122 mm Hg)
  Log Koa (Koawin est  ): 14.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000184 
       Octanol/air (Koa) model:  90.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00662 
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.1818 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.778 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): 0.0106 (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: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.491E+011  hours   (1.038E+010 days)
    Half-Life from Model Lake : 2.717E+012  hours   (1.132E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.03e-007       0.992        1000       
   Water     25.4            208          1000       
   Soil      74.5            416          1000       
   Sediment  0.0624          1.87e+003    0          
     Persistence Time: 427 hr

    Click to predict properties on the Chemicalize site


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