ChemSpider 2D Image | 3-(4-Hydroxy-5,7-dimethyl-3-methylene-2-oxo-3,3a,4,5,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl)propyl acetate | C17H24O5

3-(4-Hydroxy-5,7-dimethyl-3-methylene-2-oxo-3,3a,4,5,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl)propyl acetate

  • Molecular FormulaC17H24O5
  • Average mass308.370 Da
  • Monoisotopic mass308.162384 Da
  • ChemSpider ID33599

More details:

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

2H-Cyclohepta[b]furan-2-one, 6-[3-(acetyloxy)propyl]-3,3a,4,5,8,8a-hexahydro-4-hydroxy-5,7-dimethyl-3-methylene- [ACD/Index Name]
3-(4-Hydroxy-5,7-dimethyl-3-methylen-2-oxo-3,3a,4,5,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl)propyl-acetat [German] [ACD/IUPAC Name]
3-(4-Hydroxy-5,7-dimethyl-3-methylene-2-oxo-3,3a,4,5,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl)propyl acetate [ACD/IUPAC Name]
Acétate de 3-(4-hydroxy-5,7-diméthyl-3-méthylène-2-oxo-3,3a,4,5,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl)propyle [French] [ACD/IUPAC Name]
2H-CYCLOHEPTA(b)FURAN-2-ONE, 3,3a,4,5,8,8a-HEXAHYDRO-4-HYDROXY-6-(3-HYDROXYPROPY
33627-41-7 [RN]
5-18-03-00024 [Beilstein]
Inulicin

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

BRN 1292533 [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: 483.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.2±6.0 kJ/mol
Flash Point: 173.1±22.2 °C
Index of Refraction: 1.521
Molar Refractivity: 80.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.58
ACD/KOC (pH 5.5): 344.37
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.58
ACD/KOC (pH 7.4): 344.37
Polar Surface Area: 73 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 42.4±5.0 dyne/cm
Molar Volume: 265.4±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-010  (Modified Grain method)
    Subcooled liquid VP: 2.03E-008 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):  433
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.103E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -8.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1078
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9581  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9902  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8747
   Biowin6 (MITI Non-Linear Model):   0.6552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0425
 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):  2.71E-006 Pa (2.03E-008 mm Hg)
  Log Koa (Koawin est  ): 10.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11 
       Octanol/air (Koa) model:  0.0204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.62 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.5669 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.847 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   121.137497 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.623 Min
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.61
      Log Koc:  1.976 

 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 = 1.025 (BCF = 10.6)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.012E+007  hours   (8.383E+005 days)
    Half-Life from Model Lake : 2.195E+008  hours   (9.146E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.0151          0.2          1000       
   Water     26.4            360          1000       
   Soil      73.4            720          1000       
   Sediment  0.125           3.24e+003    0          
     Persistence Time: 499 hr

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