ChemSpider 2D Image | 4,4,6-Trimethyltetrahydropentalene-1,2,3,3a,6a(1H,4H)-pentayl | C11H15

4,4,6-Trimethyltetrahydropentalene-1,2,3,3a,6a(1H,4H)-pentayl

  • Molecular FormulaC11H15
  • Average mass147.237 Da
  • Monoisotopic mass147.117371 Da
  • ChemSpider ID9112873

More details:

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

1,2,3,3a,6a(1H,4H)-Pentalenepentayl, tetrahydro-4,4,6-trimethyl- [ACD/Index Name]
4,4,6-Trimethyltetrahydropentalen-1,2,3,3a,6a(1H,4H)-pentayl [German] [ACD/IUPAC Name]
4,4,6-Trimethyltetrahydropentalene-1,2,3,3a,6a(1H,4H)-pentayl [ACD/IUPAC Name]
4,4,6-Triméthyltétrahydropentalène-1,2,3,3a,6a(1H,4H)-pentayl [French] [ACD/IUPAC Name]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  173.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.073
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30235 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-001  atm-m3/mole
   Group Method:   2.62E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.167E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  1.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4911
   Biowin2 (Non-Linear Model)     :   0.2938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6505  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4442
   Biowin6 (MITI Non-Linear Model):   0.2983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0986
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8920
     BioHC Half-Life (days)     :  77.9909

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  217 Pa (1.63 mm Hg)
  Log Koa (Koawin est  ): 3.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E-008 
       Octanol/air (Koa) model:  4.09E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.99E-007 
       Mackay model           :  1.1E-006 
       Octanol/air (Koa) model:  3.27E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9550 E-12 cm3/molecule-sec
      Half-Life =     1.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.333 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.01E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2193
      Log Koc:  3.341 

 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 = 2.767 (BCF = 585.1)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.464 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.261  hours
    Half-Life from Model Lake :      117.2  hours   (4.884 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.59  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    33.59  percent
    Total to Air:               65.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.5            28.7         1000       
   Water     36.5            900          1000       
   Soil      24.6            1.8e+003     1000       
   Sediment  27.4            8.1e+003     0          
     Persistence Time: 213 hr

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