ChemSpider 2D Image | 1-(6-tert-Butyl-1,1-dimethyl-indan-4-yl)-ethanol | C17H26O

1-(6-tert-Butyl-1,1-dimethyl-indan-4-yl)-ethanol

  • Molecular FormulaC17H26O
  • Average mass246.388 Da
  • Monoisotopic mass246.198364 Da
  • ChemSpider ID2383033

More details:

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

1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethanol
1-(6-tert-Butyl-1,1-dimethyl-indan-4-yl)-ethanol
1-[1,1-Dimethyl-6-(2-methyl-2-propanyl)-2,3-dihydro-1H-inden-4-yl]ethanol [ACD/IUPAC Name]
1-[1,1-Dimethyl-6-(2-methyl-2-propanyl)-2,3-dihydro-1H-inden-4-yl]ethanol [German] [ACD/IUPAC Name]
1-[1,1-Diméthyl-6-(2-méthyl-2-propanyl)-2,3-dihydro-1H-indén-4-yl]éthanol [French] [ACD/IUPAC Name]
1H-Indene-4-methanol, 6-(1,1-dimethylethyl)-2,3-dihydro-α,1,1-trimethyl- [ACD/Index Name]
1-(6-TERT-BUTYL-1,1-DIMETHYL-2,3-DIHYDROINDEN-4-YL)ETHANOL
337484-84-1 [RN]

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

BAS 01306964 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 289.8±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 55.9±3.0 kJ/mol
    Flash Point: 92.4±14.5 °C
    Index of Refraction: 1.518
    Molar Refractivity: 77.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.22
    ACD/LogD (pH 5.5): 4.86
    ACD/BCF (pH 5.5): 2881.85
    ACD/KOC (pH 5.5): 10423.84
    ACD/LogD (pH 7.4): 4.86
    ACD/BCF (pH 7.4): 2881.85
    ACD/KOC (pH 7.4): 10423.84
    Polar Surface Area: 20 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 34.3±3.0 dyne/cm
    Molar Volume: 254.7±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-006  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  0.9907
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3065 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.152E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -4.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4758
   Biowin2 (Non-Linear Model)     :   0.0961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3155  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2463  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2487
   Biowin6 (MITI Non-Linear Model):   0.1136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5766
 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):  0.00252 Pa (1.89E-005 mm Hg)
  Log Koa (Koawin est  ): 10.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00119 
       Octanol/air (Koa) model:  0.00361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0412 
       Mackay model           :  0.087 
       Octanol/air (Koa) model:  0.224 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.9285 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.476 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0641 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2663
      Log Koc:  3.425 

 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 = 3.075 (BCF = 1189)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      983.5  hours   (40.98 days)
    Half-Life from Model Lake : 1.086E+004  hours   (452.5 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       0.133           6.95         1000       
   Water     5.38            900          1000       
   Soil      40.6            1.8e+003     1000       
   Sediment  53.9            8.1e+003     0          
     Persistence Time: 2.2e+003 hr

    Click to predict properties on the Chemicalize site


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