ChemSpider 2D Image | Vermeerin | C15H20O4

Vermeerin

  • Molecular FormulaC15H20O4
  • Average mass264.317 Da
  • Monoisotopic mass264.136169 Da
  • ChemSpider ID390774

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3aR,4aS,8aS,9R,10aS)-4a,9-Dimethyl-3-methyleneoctahydrofuro[2',3':5,6]cyclohepta[1,2-c]pyran-2,7(3H,4H)-dione [ACD/IUPAC Name]
(3aR,4aS,8aS,9R,10aS)-4a,9-Diméthyl-3-méthylèneoctahydrofuro[2',3':5,6]cyclohepta[1,2-c]pyrane-2,7(3H,4H)-dione [French] [ACD/IUPAC Name]
(3aR,4aS,8aS,9R,10aS)-4a,9-Dimethyl-3-methylenoctahydrofuro[2',3':5,6]cyclohepta[1,2-c]pyran-2,7(3H,4H)-dion [German] [ACD/IUPAC Name]
16983-23-6 [RN]
Furo[2',3':5,6]cyclohepta[1,2-c]pyran-2,7(3H,4H)-dione, octahydro-4a,9-dimethyl-3-methylene-, (3aR,4aS,8aS,9R,10aS)- [ACD/Index Name]
Vermeerin
10-11-7 [RN]
NSC-136718

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

C09574 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 461.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 239.2±27.1 °C
Index of Refraction: 1.524
Molar Refractivity: 68.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.69
ACD/KOC (pH 5.5): 163.55
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.69
ACD/KOC (pH 7.4): 163.55
Polar Surface Area: 53 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 41.0±5.0 dyne/cm
Molar Volume: 224.1±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-007  (Modified Grain method)
    Subcooled liquid VP: 4.82E-006 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):  1849
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.992 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.659E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -4.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7861
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6833  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7709  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8227
   Biowin6 (MITI Non-Linear Model):   0.6705
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2171
 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):  0.000643 Pa (4.82E-006 mm Hg)
  Log Koa (Koawin est  ): 6.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00467 
       Octanol/air (Koa) model:  3.34E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.144 
       Mackay model           :  0.272 
       Octanol/air (Koa) model:  2.67E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7739 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.691 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): 0.208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  550
      Log Koc:  2.740 

 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 = 0.226 (BCF = 1.683)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3342  hours   (139.2 days)
    Half-Life from Model Lake : 3.659E+004  hours   (1525 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.386           5.66         1000       
   Water     45.7            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 654 hr

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