ChemSpider 2D Image | (3aR,4S,4aS,8aS,9aR)-4-Hydroxy-3,5-bis(methylene)-8a-vinyloctahydro-2H-furo[3,2-g]isochromene-2,6(3H)-dione | C15H16O5

(3aR,4S,4aS,8aS,9aR)-4-Hydroxy-3,5-bis(methylene)-8a-vinyloctahydro-2H-furo[3,2-g]isochromene-2,6(3H)-dione

  • Molecular FormulaC15H16O5
  • Average mass276.284 Da
  • Monoisotopic mass276.099762 Da
  • ChemSpider ID167464

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3aR,4S,4aS,8aS,9aR)-4-Hydroxy-3,5-bis(methylene)-8a-vinyloctahydro-2H-furo[3,2-g]isochromene-2,6(3H)-dione [ACD/IUPAC Name]
(3aR,4S,4aS,8aS,9aR)-4-Hydroxy-3,5-dimethylen-8a-vinyloctahydro-2H-furo[3,2-g]isochromen-2,6(3H)-dion [German] [ACD/IUPAC Name]
(3aR,4S,4aS,8aS,9aR)-4-Hydroxy-3,5-diméthylène-8a-vinyloctahydro-2H-furo[3,2-g]isochromène-2,6(3H)-dione [French] [ACD/IUPAC Name]
2H-Furo[3,2-g][2]benzopyran-2,6(3H)-dione, 8a-ethenyloctahydro-4-hydroxy-3,5-bis(methylene)-, (3aR,4S,4aS,8aS,9aR)- [ACD/Index Name]
(3Ar,4S,4aS,8aS,9aR)-8a-ethenyl-4-hydroxy-3,5-dimethylidene-3a,4,4a,8,9,9a-hexahydrofuro[3,2-g]isochromene-2,6-dione
(3aα,4α,4aα,8aα,9aβ)-(-)-8a-Ethenyloctahydro-4-hydroxy-3,5-bis(methyl ene)-2H-furo(3,2-g)(2)benzopyran-2,6(3H)-dione
20107-26-0 [RN]
Vernomenin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 537.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.7±6.0 kJ/mol
Flash Point: 206.5±23.6 °C
Index of Refraction: 1.569
Molar Refractivity: 69.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 2.00
ACD/KOC (pH 5.5): 57.13
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 2.00
ACD/KOC (pH 7.4): 57.13
Polar Surface Area: 73 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 211.9±5.0 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) =  -0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-010  (Modified Grain method)
    Subcooled liquid VP: 8.83E-009 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):  1.396e+005
       log Kow used: -0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  362.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.125E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.48  (KowWin est)
  Log Kaw used:  -9.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9392
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8169  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8830  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9390
   Biowin6 (MITI Non-Linear Model):   0.7310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3814
 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):  1.18E-006 Pa (8.83E-009 mm Hg)
  Log Koa (Koawin est  ): 9.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55 
       Octanol/air (Koa) model:  0.000546 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.0418 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.7627 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.532 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.450000 E-17 cm3/molecule-sec
      Half-Life =     0.468 Days (at 7E11 mol/cm3)
      Half-Life =     11.226 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.87
      Log Koc:  1.490 

 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: -0.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.674E+008  hours   (1.114E+007 days)
    Half-Life from Model Lake : 2.917E+009  hours   (1.215E+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       0.0097          2.41         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 569 hr

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