ChemSpider 2D Image | (3aS,7aR)-3a,7,7a-Trimethyl-3a,7a-dihydro-1-benzofuran-3,5(2H,4H)-dione | C11H14O3

(3aS,7aR)-3a,7,7a-Trimethyl-3a,7a-dihydro-1-benzofuran-3,5(2H,4H)-dione

  • Molecular FormulaC11H14O3
  • Average mass194.227 Da
  • Monoisotopic mass194.094299 Da
  • ChemSpider ID9696025

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aS,7aR)-3a,7,7a-Trimethyl-3a,7a-dihydro-1-benzofuran-3,5(2H,4H)-dion [German] [ACD/IUPAC Name]
(3aS,7aR)-3a,7,7a-Trimethyl-3a,7a-dihydro-1-benzofuran-3,5(2H,4H)-dione [ACD/IUPAC Name]
(3aS,7aR)-3a,7,7a-Triméthyl-3a,7a-dihydro-1-benzofurane-3,5(2H,4H)-dione [French] [ACD/IUPAC Name]
3,5(2H,4H)-Benzofurandione, 3a,7a-dihydro-3a,7,7a-trimethyl-, (3aS,7aR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 316.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 139.4±27.9 °C
Index of Refraction: 1.520
Molar Refractivity: 50.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.51
ACD/KOC (pH 5.5): 46.71
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.51
ACD/KOC (pH 7.4): 46.71
Polar Surface Area: 43 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 165.5±3.0 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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00076  (Modified Grain method)
    Subcooled liquid VP: 0.00352 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):  2.988e+004
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29495 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.500E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -7.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0465
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2921  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2064  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5534
   Biowin6 (MITI Non-Linear Model):   0.4591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4257
 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):  0.469 Pa (0.00352 mm Hg)
  Log Koa (Koawin est  ): 7.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39E-006 
       Octanol/air (Koa) model:  8.3E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000231 
       Mackay model           :  0.000511 
       Octanol/air (Koa) model:  0.000663 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.8191 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.513 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000371 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.634E+005  hours   (2.764E+004 days)
    Half-Life from Model Lake : 7.237E+006  hours   (3.015E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0158          2.69         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0895          8.1e+003     0          
     Persistence Time: 941 hr

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