ChemSpider 2D Image | Phyllostine | C7H6O4

Phyllostine

  • Molecular FormulaC7H6O4
  • Average mass154.120 Da
  • Monoisotopic mass154.026611 Da
  • ChemSpider ID147548

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,6S)-3-(Hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2,5-dion [German] [ACD/IUPAC Name]
(1R,6S)-3-(Hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione [ACD/IUPAC Name]
(1R,6S)-3-(Hydroxyméthyl)-7-oxabicyclo[4.1.0]hept-3-ène-2,5-dione [French] [ACD/IUPAC Name]
27270-89-9 [RN]
7-Oxabicyclo[4.1.0]hept-3-ene-2,5-dione, 3-(hydroxymethyl)-, (1R,6S)- [ACD/Index Name]
Phyllostine
(-)-phyllostine
(1S,6R)-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
5,6-epoxygentisylquinone
7-Oxabicyclo(4.1.0)hept-3-ene-2,5-dione, 3-(hydroxymethyl)-, (1R)-
More...
  • Miscellaneous

    • Chemical Class:

      An epoxide resulting from epoxidation of the 5-6 double bond of 2-(hydroxymethyl)-1,4-benzoquinone (the 5S,6R enantiomer). ChEBI CHEBI:145110

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

Density: 1.6±0.1 g/cm3
Boiling Point: 398.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.1±6.0 kJ/mol
Flash Point: 177.4±21.4 °C
Index of Refraction: 1.589
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.82
ACD/LogD (pH 5.5): -0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.61
ACD/LogD (pH 7.4): -0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.61
Polar Surface Area: 67 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 99.1±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) =  0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-005  (Modified Grain method)
    Subcooled liquid VP: 7.45E-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):  2.226e+005
       log Kow used: 0.03 (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 :   1.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.549E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (KowWin est)
  Log Kaw used:  -12.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4992
   Biowin2 (Non-Linear Model)     :   0.0834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9649  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7322
   Biowin6 (MITI Non-Linear Model):   0.6983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0408
 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):  0.00993 Pa (7.45E-005 mm Hg)
  Log Koa (Koawin est  ): 12.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000302 
       Octanol/air (Koa) model:  0.374 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0108 
       Mackay model           :  0.0236 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.1826 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.707 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0172 (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 :  2.492E-008  L/mol-sec
  Ka Half-Life at pH 7: 8.815E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.226E+010  hours   (1.761E+009 days)
    Half-Life from Model Lake :  4.61E+011  hours   (1.921E+010 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       4.07e-007       2.99         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

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