ChemSpider 2D Image | 3-Isopropyl-1,1-dimethyl-5-indanol | C14H20O

3-Isopropyl-1,1-dimethyl-5-indanol

  • Molecular FormulaC14H20O
  • Average mass204.308 Da
  • Monoisotopic mass204.151413 Da
  • ChemSpider ID2754896

More details:

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

1,1-dimethyl-3-(propan-2-yl)-2,3-dihydro-1H-inden-5-ol
1H-Inden-5-ol, 2,3-dihydro-1,1-dimethyl-3-(1-methylethyl)- [ACD/Index Name]
3-Isopropyl-1,1-dimethyl-5-indanol [German] [ACD/IUPAC Name]
3-Isopropyl-1,1-dimethyl-5-indanol [ACD/IUPAC Name]
3-Isopropyl-1,1-diméthyl-5-indanol [French] [ACD/IUPAC Name]
1,1-dimethyl-3-(methylethyl)indan-5-ol
1,1-dimethyl-3-propan-2-yl-2,3-dihydroinden-5-ol
1H-inden-5-ol, 2,3-dihydro-1,1-dimethyl-3-(1-methylethyl)
345992-03-2 [RN]
3-Isopropyl-1,1-dimethyl-2,3-dihydro-1H-inden-5-ol
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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: 297.2±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 55.8±3.0 kJ/mol
    Flash Point: 137.8±12.8 °C
    Index of Refraction: 1.524
    Molar Refractivity: 63.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 4.61
    ACD/BCF (pH 5.5): 1879.77
    ACD/KOC (pH 5.5): 7677.14
    ACD/LogD (pH 7.4): 4.61
    ACD/BCF (pH 7.4): 1877.79
    ACD/KOC (pH 7.4): 7669.06
    Polar Surface Area: 20 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 33.8±3.0 dyne/cm
    Molar Volume: 207.5±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-005  (Modified Grain method)
    Subcooled liquid VP: 7.68E-005 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):  4.608
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3231 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -2.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6251
   Biowin2 (Non-Linear Model)     :   0.3780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6955  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3348
   Biowin6 (MITI Non-Linear Model):   0.1420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1507
 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):  0.0102 Pa (7.68E-005 mm Hg)
  Log Koa (Koawin est  ): 7.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000293 
       Octanol/air (Koa) model:  3.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0105 
       Mackay model           :  0.0229 
       Octanol/air (Koa) model:  0.000242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.7281 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  366.6
      Log Koc:  2.564 

 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 = 2.866 (BCF = 735.1)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.34  hours
    Half-Life from Model Lake :      243.6  hours   (10.15 days)

 Removal In Wastewater Treatment:
    Total removal:              63.50  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.48  percent
    Total to Air:                1.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0558          1.07         1000       
   Water     11.8            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  11.9            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

    Click to predict properties on the Chemicalize site


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