ChemSpider 2D Image | 2-(Adamantan-1-yl)-2-methyl-1-propanol | C14H24O

2-(Adamantan-1-yl)-2-methyl-1-propanol

  • Molecular FormulaC14H24O
  • Average mass208.340 Da
  • Monoisotopic mass208.182709 Da
  • ChemSpider ID3378872

More details:

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

2-(Adamantan-1-yl)-2-methyl-1-propanol [ACD/IUPAC Name]
2-(Adamantan-1-yl)-2-methyl-1-propanol [German] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-2-méthyl-1-propanol [French] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-2-methylpropan-1-ol
Tricyclo[3.3.1.13,7]decane-1-ethanol, β,β-dimethyl- [ACD/Index Name]
2-(1-adamantyl)-2-methyl-1-propanol
2-(1-adamantyl)-2-methylpropan-1-ol
2-adamantanyl-2-methylpropan-1-ol
87504-52-7 [RN]
AC1N57L5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_007185 [DBID]
ZINC04387865 [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: 289.4±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±6.0 kJ/mol
    Flash Point: 134.2±8.6 °C
    Index of Refraction: 1.537
    Molar Refractivity: 61.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 434.22
    ACD/KOC (pH 5.5): 2689.54
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 434.22
    ACD/KOC (pH 7.4): 2689.54
    Polar Surface Area: 20 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 198.0±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000125  (Modified Grain method)
    Subcooled liquid VP: 0.000341 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):  27.94
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.18E-006  atm-m3/mole
   Group Method:   1.17E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.226E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -3.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4392
   Biowin2 (Non-Linear Model)     :   0.0929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4745  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3697  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5946
   Biowin6 (MITI Non-Linear Model):   0.4532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4345
 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):  0.0455 Pa (0.000341 mm Hg)
  Log Koa (Koawin est  ): 7.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E-005 
       Octanol/air (Koa) model:  1.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00238 
       Mackay model           :  0.00525 
       Octanol/air (Koa) model:  0.00102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8040 E-12 cm3/molecule-sec
      Half-Life =     0.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.392 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  708.6
      Log Koc:  2.850 

 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 = 2.602 (BCF = 399.7)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      723.8  hours   (30.16 days)
    Half-Life from Model Lake :       8017  hours   (334 days)

 Removal In Wastewater Treatment:
    Total removal:              44.75  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.28  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       0.375           10.8         1000       
   Water     15.9            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  7.36            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

    Click to predict properties on the Chemicalize site


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