ChemSpider 2D Image | (4S)-4-[(3aR,4R,7aR)-4-Acetoxy-6-methyl-3-methylene-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-yl]pentyl acetate | C19H26O6

(4S)-4-[(3aR,4R,7aR)-4-Acetoxy-6-methyl-3-methylene-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-yl]pentyl acetate

  • Molecular FormulaC19H26O6
  • Average mass350.406 Da
  • Monoisotopic mass350.172943 Da
  • ChemSpider ID8535962

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4S)-4-[(3aR,4R,7aR)-4-Acetoxy-6-methyl-3-methylen-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-yl]pentyl-acetat [German] [ACD/IUPAC Name]
(4S)-4-[(3aR,4R,7aR)-4-Acetoxy-6-methyl-3-methylene-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-yl]pentyl acetate [ACD/IUPAC Name]
2(3H)-Benzofuranone, 4-(acetyloxy)-5-[(1S)-4-(acetyloxy)-1-methylbutyl]-3a,4,7,7a-tetrahydro-6-methyl-3-methylene-, (3aR,4R,7aR)- [ACD/Index Name]
Acétate de (4S)-4-[(3aR,4R,7aR)-4-acétoxy-6-méthyl-3-méthylène-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-yl]pentyle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL480459/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 485.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 211.8±28.8 °C
Index of Refraction: 1.508
Molar Refractivity: 90.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 87.67
ACD/KOC (pH 5.5): 855.66
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.67
ACD/KOC (pH 7.4): 855.66
Polar Surface Area: 79 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 40.6±5.0 dyne/cm
Molar Volume: 303.4±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-007  (Modified Grain method)
    Subcooled liquid VP: 2.59E-006 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):  10.41
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.786E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -6.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1033
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8454  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0291  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8695
   Biowin6 (MITI Non-Linear Model):   0.7150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7968
 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):  0.000345 Pa (2.59E-006 mm Hg)
  Log Koa (Koawin est  ): 10.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00869 
       Octanol/air (Koa) model:  0.00321 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.239 
       Mackay model           :  0.41 
       Octanol/air (Koa) model:  0.204 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.2786 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.883 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): 0.324 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.723E+004
      Log Koc:  4.236 

 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 = 1.799 (BCF = 63.02)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.291E+005  hours   (1.371E+004 days)
    Half-Life from Model Lake : 3.591E+006  hours   (1.496E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.0165          0.201        1000       
   Water     23.2            360          1000       
   Soil      76.1            720          1000       
   Sediment  0.626           3.24e+003    0          
     Persistence Time: 505 hr

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