ChemSpider 2D Image | Actinidiolide | C11H14O2

Actinidiolide

  • Molecular FormulaC11H14O2
  • Average mass178.228 Da
  • Monoisotopic mass178.099380 Da
  • ChemSpider ID13078154

More details:

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

2(4H)-Benzofuranone, 5,7a-dihydro-4,4,7a-trimethyl- [ACD/Index Name]
3,4-Didehydro-5,8-dihydro-8-apo-b-caroten-8,5-olide
4,4,7a-Trimethyl-5,7a-dihydro-1-benzofuran-2(4H)-on [German] [ACD/IUPAC Name]
4,4,7a-Trimethyl-5,7a-dihydro-1-benzofuran-2(4H)-one [ACD/IUPAC Name]
4,4,7a-Triméthyl-5,7a-dihydro-1-benzofuran-2(4H)-one [French] [ACD/IUPAC Name]
Actinidiolide
17063-17-1 [RN]
2(4H)-Benzofuranone,5,7a-dihydro-4,4,7a-trimethyl-, (7aR)-
35035-19-9 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 306.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 125.3±16.7 °C
Index of Refraction: 1.528
Molar Refractivity: 50.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 33.82
ACD/KOC (pH 5.5): 432.68
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 33.82
ACD/KOC (pH 7.4): 432.68
Polar Surface Area: 26 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 36.1±5.0 dyne/cm
Molar Volume: 163.6±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00155  (Modified Grain method)
    Subcooled liquid VP: 0.00374 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):  937.6
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.877E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -2.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4690
   Biowin2 (Non-Linear Model)     :   0.7523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5213  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7004
   Biowin6 (MITI Non-Linear Model):   0.7320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2398
 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):  0.499 Pa (0.00374 mm Hg)
  Log Koa (Koawin est  ): 4.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02E-006 
       Octanol/air (Koa) model:  4.51E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000217 
       Mackay model           :  0.000481 
       Octanol/air (Koa) model:  3.61E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.4657 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.451 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  297.2
      Log Koc:  2.473 

 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 = 0.903 (BCF = 7.991)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.00016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.248  hours
    Half-Life from Model Lake :      180.1  hours   (7.504 days)

 Removal In Wastewater Treatment:
    Total removal:               9.48  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.10  percent
    Total to Air:                7.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.474           2.55         1000       
   Water     30.1            900          1000       
   Soil      69.3            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 469 hr

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