ChemSpider 2D Image | 1-(1-adamantyl)ethanol | C12H20O

1-(1-adamantyl)ethanol

  • Molecular FormulaC12H20O
  • Average mass180.287 Da
  • Monoisotopic mass180.151413 Da
  • ChemSpider ID2050214

More details:

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

1-(1-adamantyl)ethanol
1-(Adamantan-1-yl)ethanol [ACD/IUPAC Name]
1-(Adamantan-1-yl)ethanol [German] [ACD/IUPAC Name]
1-(Adamantan-1-yl)éthanol [French] [ACD/IUPAC Name]
1-Adamantan-1-yl-ethanol
26750-08-3 [RN]
Tricyclo[3.3.1.13,7]decane-1-methanol, α-methyl- [ACD/Index Name]
[2-(1-Adamantylethanol)]
1-(1-HYDROXYETHYL) ADAMANTANE
1-(adamantan-1-yl)ethan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00022335 [DBID]
Enamine_003722 [DBID]
EU-0066811 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 276.3±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 59.8±6.0 kJ/mol
    Flash Point: 129.8±8.6 °C
    Index of Refraction: 1.545
    Molar Refractivity: 52.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 103.27
    ACD/KOC (pH 5.5): 962.06
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 103.27
    ACD/KOC (pH 7.4): 962.06
    Polar Surface Area: 20 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 167.3±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00144  (Modified Grain method)
    Subcooled liquid VP: 0.0025 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):  247.9
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-006  atm-m3/mole
   Group Method:   8.10E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.378E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -3.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6365
   Biowin2 (Non-Linear Model)     :   0.4609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7486  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5100
   Biowin6 (MITI Non-Linear Model):   0.4193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2125
 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):  0.333 Pa (0.0025 mm Hg)
  Log Koa (Koawin est  ): 7.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E-006 
       Octanol/air (Koa) model:  2.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000325 
       Mackay model           :  0.000719 
       Octanol/air (Koa) model:  0.000202 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9675 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000522 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  245.1
      Log Koc:  2.389 

 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 = 1.874 (BCF = 74.88)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      971.9  hours   (40.5 days)
    Half-Life from Model Lake : 1.072E+004  hours   (446.5 days)

 Removal In Wastewater Treatment:
    Total removal:               9.91  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.71  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.352           9.18         1000       
   Water     18.1            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.9             8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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