ChemSpider 2D Image | Vernodalol | C20H24O8

Vernodalol

  • Molecular FormulaC20H24O8
  • Average mass392.400 Da
  • Monoisotopic mass392.147125 Da
  • ChemSpider ID390776
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

1H-2-Benzopyran-6-acetic acid, 8a-ethenyloctahydro-5-hydroxy-7-[[2-(hydroxymethyl)-1-oxo-2-propen-1-yl]oxy]-α,4-bis(methylene)-3-oxo-, methyl ester, (4aR,5R,6S,7S,8aR)- [ACD/Index Name]
2-[(4aR,5R,6S,7S,8aR)-5-Hydroxy-7-{[2-(hydroxyméthyl)acryloyl]oxy}-4-méthylène-3-oxo-8a-vinyloctahydro-1H-isochromén-6-yl]acrylate de méthyle [French] [ACD/IUPAC Name]
65388-17-2 [RN]
Methyl 2-[(4aR,5R,6S,7S,8aR)-5-hydroxy-7-{[2-(hydroxymethyl)acryloyl]oxy}-4-methylene-3-oxo-8a-vinyloctahydro-1H-isochromen-6-yl]acrylate [ACD/IUPAC Name]
Methyl-2-[(4aR,5R,6S,7S,8aR)-5-hydroxy-7-{[2-(hydroxymethyl)acryloyl]oxy}-4-methylen-3-oxo-8a-vinyloctahydro-1H-isochromen-6-yl]acrylat [German] [ACD/IUPAC Name]
MFCD24849314
Vernodalol

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

C09577 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 562.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.1±6.0 kJ/mol
Flash Point: 194.9±23.6 °C
Index of Refraction: 1.548
Molar Refractivity: 97.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.88
ACD/KOC (pH 5.5): 123.71
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.88
ACD/KOC (pH 7.4): 123.71
Polar Surface Area: 119 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 307.2±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-012  (Modified Grain method)
    Subcooled liquid VP: 5.11E-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):  571.4
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1539.4 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 :   7.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.111E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -13.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2168
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8604  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0739  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1606
   Biowin6 (MITI Non-Linear Model):   0.8326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4854
 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):  6.81E-009 Pa (5.11E-011 mm Hg)
  Log Koa (Koawin est  ): 14.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  440 
       Octanol/air (Koa) model:  61.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.1264 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.187 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    :  88.61
      Log Koc:  1.947 

 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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.47E+012  hours   (6.125E+010 days)
    Half-Life from Model Lake : 1.604E+013  hours   (6.682E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000378        1.81         1000       
   Water     35.3            360          1000       
   Soil      64.6            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 604 hr




                    

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