ChemSpider 2D Image | (6R,7R,7aS)-7-Isopropenyl-3,6-dimethyl-6-vinyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one | C15H20O2

(6R,7R,7aS)-7-Isopropenyl-3,6-dimethyl-6-vinyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one

  • Molecular FormulaC15H20O2
  • Average mass232.318 Da
  • Monoisotopic mass232.146332 Da
  • ChemSpider ID9746957

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6R,7R,7aS)-7-Isopropenyl-3,6-dimethyl-6-vinyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-on [German] [ACD/IUPAC Name]
(6R,7R,7aS)-7-Isopropenyl-3,6-dimethyl-6-vinyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one [ACD/IUPAC Name]
(6R,7R,7aS)-7-Isopropényl-3,6-diméthyl-6-vinyl-5,6,7,7a-tétrahydro-1-benzofuran-2(4H)-one [French] [ACD/IUPAC Name]
2(4H)-Benzofuranone, 6-ethenyl-5,6,7,7a-tetrahydro-3,6-dimethyl-7-(1-methylethenyl)-, (6R,7R,7aS)- [ACD/Index Name]
(6R,7R,7aS)-3,6-dimethyl-7-(prop-1-en-2-yl)-6-vinyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one
(6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-(prop-1-en-2-yl)-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL449553/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 357.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 149.3±25.3 °C
Index of Refraction: 1.511
Molar Refractivity: 68.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 227.62
ACD/KOC (pH 5.5): 1693.93
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 227.62
ACD/KOC (pH 7.4): 1693.93
Polar Surface Area: 26 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 33.1±5.0 dyne/cm
Molar Volume: 226.8±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.86E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000263 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):  9.995
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.098E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -1.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6272
   Biowin2 (Non-Linear Model)     :   0.8876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6139  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5881  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5288
   Biowin6 (MITI Non-Linear Model):   0.2847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0938
 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):  0.0351 Pa (0.000263 mm Hg)
  Log Koa (Koawin est  ): 5.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E-005 
       Octanol/air (Koa) model:  1.58E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00308 
       Mackay model           :  0.0068 
       Octanol/air (Koa) model:  1.26E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.5796 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.030 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.434372 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.382 Min
   Fraction sorbed to airborne particulates (phi): 0.00494 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3289
      Log Koc:  3.517 

 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 = 2.430 (BCF = 268.9)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.000437 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.598  hours
    Half-Life from Model Lake :      167.1  hours   (6.961 days)

 Removal In Wastewater Treatment:
    Total removal:              41.97  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    30.60  percent
    Total to Air:               11.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0332          0.438        1000       
   Water     10.4            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.82            8.1e+003     0          
     Persistence Time: 952 hr

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