ChemSpider 2D Image | vernolide | C19H22O7

vernolide

  • Molecular FormulaC19H22O7
  • Average mass362.374 Da
  • Monoisotopic mass362.136566 Da
  • ChemSpider ID4444841

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,3S,4R,8R,13R,15R)-15-Hydroxy-5-methylen-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-ylmethacrylat [German] [ACD/IUPAC Name]
(1R,3S,4R,8R,13R,15R)-15-Hydroxy-5-methylene-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-yl methacrylate [ACD/IUPAC Name]
2-Propenoic acid, 2-methyl-, (1aR,4Z,5aR,8aR,9S,10aR,11R)-1a,2,5a,7,8,8a,9,10-octahydro-11-hydroxy-8-methylene-7-oxo-3H-4,10a-(methanoxymethano)oxireno(5,6)cyclodeca(1,2-b)furan-9-yl ester
2-Propenoic acid, 2-methyl-, (1aR,4Z,5aR,8aR,9S,10aR,11R)-1a,2,5a,7,8,8a,9,10-octahydro-11-hydroxy-8-methylene-7-oxo-3H-4,10a-(methanoxymethano)oxireno[5,6]cyclodeca[1,2-b]furan-9-yl ester
2-Propenoic acid, 2-methyl-, (1aR,5aR,8aR,9S,10aR,11R)-1a,2,5a,7,8,8a,9,10-octahydro-11-hydroxy-8-methylene-7-oxo-3H-4,10a-(methanooxymethano)oxireno[5,6]cyclodeca[1,2-b]furan-9-yl ester [ACD/Index Name]
Méthacrylate de (1R,3S,4R,8R,13R,15R)-15-hydroxy-5-méthylène-6-oxo-7,14,16-trioxatétracyclo[8.4.3.01,13.04,8]heptadéc-9-én-3-yle [French] [ACD/IUPAC Name]
vernolide
27428-86-0 [RN]
2-PROPENOIC ACID,2-METHYL-,(1AR,4Z,5AR,8AR,9S,10AR,11R)-1A,2,5A,7,8,8A,9,10-OCTAHYDRO-11-HYDROXY-8-METHYLENE-7-OXO-3H-4,10A-(METHANOXYMETHANO)OXIRENO[5,6]CYCLODECA[1,2-B]FURAN-9-YLESTER

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

C09583 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 596.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.0±6.0 kJ/mol
Flash Point: 216.0±23.6 °C
Index of Refraction: 1.579
Molar Refractivity: 89.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.71
ACD/KOC (pH 5.5): 121.14
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.71
ACD/KOC (pH 7.4): 121.14
Polar Surface Area: 95 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 268.6±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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-011  (Modified Grain method)
    Subcooled liquid VP: 7.05E-010 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):  4501
       log Kow used: 0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6754.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Epoxides
       Methacrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.144E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -14.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2035
   Biowin2 (Non-Linear Model)     :   0.1912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6093  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7257
   Biowin6 (MITI Non-Linear Model):   0.1988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2662
 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):  9.4E-008 Pa (7.05E-010 mm Hg)
  Log Koa (Koawin est  ): 14.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.9 
       Octanol/air (Koa) model:  164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.4395 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.515 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.275002 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.449 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (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: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.518E+012  hours   (2.716E+011 days)
    Half-Life from Model Lake :  7.11E+013  hours   (2.963E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.8e-006        0.36         1000       
   Water     43.5            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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