ChemSpider 2D Image | VERNODALIN | C19H20O7

VERNODALIN

  • Molecular FormulaC19H20O7
  • Average mass360.358 Da
  • Monoisotopic mass360.120911 Da
  • ChemSpider ID156139
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(3aR,4S,5aR,9aR,9bR)-3,9-Bis(methylene)-2,8-dioxo-5a-vinyldecahydro-2H-furo[2,3-f]isochromen-4-yl 2-(hydroxymethyl)acrylate [ACD/IUPAC Name]
(3aR,4S,5aR,9aR,9bR)-3,9-Dimethylen-2,8-dioxo-5a-vinyldecahydro-2H-furo[2,3-f]isochromen-4-yl-2-(hydroxymethyl)acrylat [German] [ACD/IUPAC Name]
(3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3,9-dimethylidene-2,8-dioxodecahydro-2H-furo[2,3-f]isochromen-4-yl 2-(hydroxymethyl)prop-2-enoate
2-(Hydroxyméthyl)acrylate de (3aR,4S,5aR,9aR,9bR)-3,9-diméthylène-2,8-dioxo-5a-vinyldécahydro-2H-furo[2,3-f]isochromén-4-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,5aR,9aR,9bR)-5a-ethenyldecahydro-3,9-bis(methylene)-2,8-dioxo-2H-furo(2,3-f)(2)benzopyran-4-yl ester
2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,5aR,9aR,9bR)-5a-ethenyldecahydro-3,9-bis(methylene)-2,8-dioxo-2H-furo[2,3-f][2]benzopyran-4-yl ester [ACD/Index Name]
VERNODALIN
(3aR,4S,5aR,9aR,9bR)-3,9-dimethylene-2,8-dioxo-5a-vinyl-decahydro-2H-furo[2,3-f]isochromen-4-yl 2-(hydroxymethyl)acrylate
21871-10-3 [RN]
2-Propenoic acid, 2-(hydroxymethyl)-, 5a-ethenyldecahydro-3,9-bis(methylene)-2,8-dioxo-2H-furo(2,3-f)(2)benzopyran-4-yl ester, (3aR-(3aα,4α,5aα,9aα,9bβ))-

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

C09576 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 599.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.4±6.0 kJ/mol
Flash Point: 216.6±23.6 °C
Index of Refraction: 1.563
Molar Refractivity: 89.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.57
ACD/KOC (pH 5.5): 86.48
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.57
ACD/KOC (pH 7.4): 86.48
Polar Surface Area: 99 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 274.9±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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-013  (Modified Grain method)
    Subcooled liquid VP: 5.67E-011 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):  1.863e+004
       log Kow used: -0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.199 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.565E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -12.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0733
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7713  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9907  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0944
   Biowin6 (MITI Non-Linear Model):   0.8184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4322
 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):  7.56E-009 Pa (5.67E-011 mm Hg)
  Log Koa (Koawin est  ): 12.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  397 
       Octanol/air (Koa) model:  0.764 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.4451 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.291 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.587500 E-17 cm3/molecule-sec
      Half-Life =     0.319 Days (at 7E11 mol/cm3)
      Half-Life =      7.667 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1002
      Log Koc:  3.001 

 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: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.55E+011  hours   (6.459E+009 days)
    Half-Life from Model Lake : 1.691E+012  hours   (7.046E+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       0.00358         1.93         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 577 hr




                    

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