ChemSpider 2D Image | (1R,5S)-2,4-Dioxo-3-oxabicyclo[3.1.0]hexane-6-carboxylic acid | C6H4O5

(1R,5S)-2,4-Dioxo-3-oxabicyclo[3.1.0]hexane-6-carboxylic acid

  • Molecular FormulaC6H4O5
  • Average mass156.093 Da
  • Monoisotopic mass156.005875 Da
  • ChemSpider ID9194279

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(1R,5S)-2,4-Dioxo-3-oxabicyclo[3.1.0]hexan-6-carbonsäure [German] [ACD/IUPAC Name]
(1R,5S)-2,4-Dioxo-3-oxabicyclo[3.1.0]hexane-6-carboxylic acid [ACD/IUPAC Name]
3-Oxabicyclo[3.1.0]hexane-6-carboxylic acid, 2,4-dioxo-, (1R,5S)- [ACD/Index Name]
Acide (1R,5S)-2,4-dioxo-3-oxabicyclo[3.1.0]hexane-6-carboxylique [French] [ACD/IUPAC Name]
187681-87-4 [RN]
3-Oxabicyclo[3.1.0]hexane-6-carboxylicacid,2,4-dioxo-,(1α,5α,6α)-(9CI)

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

Density: 1.9±0.1 g/cm3
Boiling Point: 479.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 81.5±6.0 kJ/mol
Flash Point: 215.7±20.3 °C
Index of Refraction: 1.611
Molar Refractivity: 29.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -2.11
ACD/LogD (pH 5.5): -3.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 81 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 89.9±3.0 dyne/cm
Molar Volume: 83.8±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000911  (Modified Grain method)
    Subcooled liquid VP: 0.00287 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):  1.142e+005
       log Kow used: 0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.638E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -8.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7459
   Biowin2 (Non-Linear Model)     :   0.8077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2188  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0081  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4663
   Biowin6 (MITI Non-Linear Model):   0.2254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1412
 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):  0.383 Pa (0.00287 mm Hg)
  Log Koa (Koawin est  ): 8.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E-006 
       Octanol/air (Koa) model:  0.000146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000283 
       Mackay model           :  0.000627 
       Octanol/air (Koa) model:  0.0115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5873 E-12 cm3/molecule-sec
      Half-Life =    18.212 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000455 (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: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.069E+007  hours   (4.456E+005 days)
    Half-Life from Model Lake : 1.167E+008  hours   (4.861E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0016          437          1000       
   Water     38.1            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr

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