ChemSpider 2D Image | (6E,10Z)-6-Formyl-4-hydroxy-10-methyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-5-yl 2-methylpropanoate | C19H24O6

(6E,10Z)-6-Formyl-4-hydroxy-10-methyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-5-yl 2-methylpropanoate

  • Molecular FormulaC19H24O6
  • Average mass348.390 Da
  • Monoisotopic mass348.157288 Da
  • ChemSpider ID4572486

  • Double-bond stereo - Double-bond stereo

More details:

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

(6E,10Z)-6-Formyl-4-hydroxy-10-methyl-3-methylen-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-5-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
(6E,10Z)-6-Formyl-4-hydroxy-10-methyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-5-yl 2-methylpropanoate [ACD/IUPAC Name]
2-Méthylpropanoate de (6E,10Z)-6-formyl-4-hydroxy-10-méthyl-3-méthylène-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodéca[b]furan-5-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, (6E,10Z)-6-formyl-2,3,3a,4,5,8,9,11a-octahydro-4-hydroxy-10-methyl-3-methylene-2-oxocyclodeca[b]furan-5-yl ester [ACD/Index Name]
Acantholide

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

NSC277282 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 540.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.1±6.0 kJ/mol
Flash Point: 190.9±23.6 °C
Index of Refraction: 1.538
Molar Refractivity: 90.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.78
ACD/KOC (pH 5.5): 450.55
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.78
ACD/KOC (pH 7.4): 450.55
Polar Surface Area: 90 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 46.0±5.0 dyne/cm
Molar Volume: 288.8±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-011  (Modified Grain method)
    Subcooled liquid VP: 6.21E-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):  1196
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1203.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.059E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -11.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3734
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8920  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1291  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0002
   Biowin6 (MITI Non-Linear Model):   0.7569
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6542
 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):  8.28E-008 Pa (6.21E-010 mm Hg)
  Log Koa (Koawin est  ): 13.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.2 
       Octanol/air (Koa) model:  5.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.2360 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.741 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.320499 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.413 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    :  34.45
      Log Koc:  1.537 

 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 = 0.413 (BCF = 2.586)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.73E+010  hours   (1.554E+009 days)
    Half-Life from Model Lake : 4.069E+011  hours   (1.695E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00108         0.431        1000       
   Water     30.1            360          1000       
   Soil      69.9            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 637 hr

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