ChemSpider 2D Image | 1a-(Hydroxymethyl)-5-methyl-8-methylene-9-oxo-1a,2,3,6,7,7a,8,9,10a,10b-decahydrooxireno[9,10]cyclodeca[1,2-b]furan-7-yl 4-hydroxy-2-methyl-2-butenoate | C20H26O7

1a-(Hydroxymethyl)-5-methyl-8-methylene-9-oxo-1a,2,3,6,7,7a,8,9,10a,10b-decahydrooxireno[9,10]cyclodeca[1,2-b]furan-7-yl 4-hydroxy-2-methyl-2-butenoate

  • Molecular FormulaC20H26O7
  • Average mass378.416 Da
  • Monoisotopic mass378.167847 Da
  • ChemSpider ID142956

More details:






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

1a-(Hydroxymethyl)-5-methyl-8-methylen-9-oxo-1a,2,3,6,7,7a,8,9,10a,10b-decahydrooxireno[9,10]cyclodeca[1,2-b]furan-7-yl-4-hydroxy-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
1a-(Hydroxymethyl)-5-methyl-8-methylene-9-oxo-1a,2,3,6,7,7a,8,9,10a,10b-decahydrooxireno[9,10]cyclodeca[1,2-b]furan-7-yl 4-hydroxy-2-methyl-2-butenoate [ACD/IUPAC Name]
2-Butenoic acid, 4-hydroxy-2-methyl-, 1a,2,3,6,7,7a,8,9,10a,10b-decahydro-1a-(hydroxymethyl)-5-methyl-8-methylene-9-oxooxireno[9,10]cyclodeca[1,2-b]furan-7-yl ester [ACD/Index Name]
4-Hydroxy-2-méthyl-2-buténoate de 1a-(hydroxyméthyl)-5-méthyl-8-méthylène-9-oxo-1a,2,3,6,7,7a,8,9,10a,10b-décahydrooxiréno[9,10]cyclodéca[1,2-b]furan-7-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 593.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.5±6.0 kJ/mol
Flash Point: 209.2±23.6 °C
Index of Refraction: 1.570
Molar Refractivity: 95.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.05
ACD/KOC (pH 5.5): 206.69
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.05
ACD/KOC (pH 7.4): 206.69
Polar Surface Area: 106 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 292.3±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-014  (Modified Grain method)
    Subcooled liquid VP: 7.93E-012 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):  118.3
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5667.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.479E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -12.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7019
   Biowin2 (Non-Linear Model)     :   0.9467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7425  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8554  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8985
   Biowin6 (MITI Non-Linear Model):   0.4993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2503
 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):  1.06E-009 Pa (7.93E-012 mm Hg)
  Log Koa (Koawin est  ): 14.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E+003 
       Octanol/air (Koa) model:  154 
   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 = 167.4848 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.766 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    51.531250 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     32.024 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  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 = 0.694 (BCF = 4.944)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.52E+011  hours   (1.883E+010 days)
    Half-Life from Model Lake : 4.931E+012  hours   (2.054E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.00363         0.396        1000       
   Water     27.8            900          1000       
   Soil      72.1            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 1.2e+003 hr




                    

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