ChemSpider 2D Image | epi-Epoxydone | C7H8O4

epi-Epoxydone

  • Molecular FormulaC7H8O4
  • Average mass156.136 Da
  • Monoisotopic mass156.042252 Da
  • ChemSpider ID293929
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1R,5S,6R)-5-Hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-on [German] [ACD/IUPAC Name]
(1R,5S,6R)-5-Hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one [ACD/IUPAC Name]
(1R,5S,6R)-5-Hydroxy-3-(hydroxyméthyl)-7-oxabicyclo[4.1.0]hept-3-én-2-one [French] [ACD/IUPAC Name]
7-Oxabicyclo[4.1.0]hept-3-en-2-one, 5-hydroxy-3-(hydroxymethyl)-, (1R,5S,6R)- [ACD/Index Name]
7-Oxabicyclo[4.1.0]hept-3-en-2-one, 5-hydroxy-3-(hydroxymethyl)-, (1α,5α,6α)-
epi-Epoxydone
(+)-isoepoxydon
(4S,5R,6R)-5,6-epoxy-4-hydroxy-2-hydroxymethylcyclohex-2-en-1-one
67772-76-3 [RN]
Epiepoxydon
More...

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

NCI60_002828 [DBID]
NSC326233 [DBID]
  • Miscellaneous
    • Chemical Class:

      A cyclic ketone that is (-)-phyllostine in which the carbonyl group which is furthest from the hydroxymethyl substituent has been formally reduced to give the corresponding secondary alcohol with S co nfiguration. A metabolite of the patulin pathway in Penicillium urticae. ChEBI CHEBI:145109

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

Density: 1.6±0.1 g/cm3
Boiling Point: 445.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±6.0 kJ/mol
Flash Point: 196.2±22.2 °C
Index of Refraction: 1.618
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.92
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.99
ACD/LogD (pH 7.4): -1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.99
Polar Surface Area: 70 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 70.5±3.0 dyne/cm
Molar Volume: 99.6±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) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.94E-006  (Modified Grain method)
    Subcooled liquid VP: 2.96E-005 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):  7.352e+004
       log Kow used: -0.02 (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:
       Epoxides
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.939E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -10.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6501
   Biowin2 (Non-Linear Model)     :   0.2983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1429  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8494  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7821
   Biowin6 (MITI Non-Linear Model):   0.6947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5233
 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):  0.00395 Pa (2.96E-005 mm Hg)
  Log Koa (Koawin est  ): 10.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00076 
       Octanol/air (Koa) model:  0.0131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0267 
       Mackay model           :  0.0573 
       Octanol/air (Koa) model:  0.512 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.4644 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.403 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.042 (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]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.407E-005  L/mol-sec
  Ka Half-Life at pH 7:    9123.933  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.674E+009  hours   (6.976E+007 days)
    Half-Life from Model Lake : 1.826E+010  hours   (7.61E+008 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       1.05e-005       1.6          1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr




                    

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