ChemSpider 2D Image | 1-[1,1-Dimethyl-6-(2-methyl-2-propanyl)-2,3-dihydro-1H-inden-4-yl]ethyl acetate | C19H28O2

1-[1,1-Dimethyl-6-(2-methyl-2-propanyl)-2,3-dihydro-1H-inden-4-yl]ethyl acetate

  • Molecular FormulaC19H28O2
  • Average mass288.424 Da
  • Monoisotopic mass288.208923 Da
  • ChemSpider ID3075145

More details:

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

1-[1,1-Dimethyl-6-(2-methyl-2-propanyl)-2,3-dihydro-1H-inden-4-yl]ethyl acetate [ACD/IUPAC Name]
1-[1,1-Dimethyl-6-(2-methyl-2-propanyl)-2,3-dihydro-1H-inden-4-yl]ethyl-acetat [German] [ACD/IUPAC Name]
1H-Indene-4-methanol, 6-(1,1-dimethylethyl)-2,3-dihydro-α,1,1-trimethyl-, acetate [ACD/Index Name]
Acétate de 1-[1,1-diméthyl-6-(2-méthyl-2-propanyl)-2,3-dihydro-1H-indén-4-yl]éthyle [French] [ACD/IUPAC Name]
[(1S)-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl] acetate
1-(6-(tert-butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethyl acetate
1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethyl acetate
1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethyl acetate
351335-47-2 [RN]
AC1MZLH4
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 308.3±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.9±3.0 kJ/mol
    Flash Point: 73.6±17.6 °C
    Index of Refraction: 1.502
    Molar Refractivity: 86.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.12
    ACD/LogD (pH 5.5): 5.74
    ACD/BCF (pH 5.5): 13569.94
    ACD/KOC (pH 5.5): 31600.01
    ACD/LogD (pH 7.4): 5.74
    ACD/BCF (pH 7.4): 13569.94
    ACD/KOC (pH 7.4): 31600.01
    Polar Surface Area: 26 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 33.0±3.0 dyne/cm
    Molar Volume: 293.7±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) =  6.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00022 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):  0.02453
       log Kow used: 6.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07239 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.539E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.75  (KowWin est)
  Log Kaw used:  -2.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4712
   Biowin2 (Non-Linear Model)     :   0.5307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2029  (months      )
   Biowin4 (Primary Survey Model) :   3.2851  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3066
   Biowin6 (MITI Non-Linear Model):   0.1411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6171
 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):  0.0293 Pa (0.00022 mm Hg)
  Log Koa (Koawin est  ): 9.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000102 
       Octanol/air (Koa) model:  0.000553 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00368 
       Mackay model           :  0.00812 
       Octanol/air (Koa) model:  0.0424 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.1446 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.872 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0059 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.382E+004
      Log Koc:  4.377 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.205E-001  L/mol-sec
  Kb Half-Life at pH 8:      66.571  days   
  Kb Half-Life at pH 7:       1.823  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.499 (BCF = 3.158e+004)
       log Kow used: 6.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.03  hours
    Half-Life from Model Lake :      339.1  hours   (14.13 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0775          7.74         1000       
   Water     1.71            1.44e+003    1000       
   Soil      31.5            2.88e+003    1000       
   Sediment  66.7            1.3e+004     0          
     Persistence Time: 4.4e+003 hr

    Click to predict properties on the Chemicalize site


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