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

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

  • Molecular FormulaC14H24O
  • Average mass208.340 Da
  • Monoisotopic mass208.182709 Da
  • ChemSpider ID3265877

More details:

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

1-(Adamantan-1-yl)-2-methyl-2-propanol [ACD/IUPAC Name]
1-(Adamantan-1-yl)-2-methyl-2-propanol [German] [ACD/IUPAC Name]
1-(Adamantan-1-yl)-2-méthyl-2-propanol [French] [ACD/IUPAC Name]
1-(Adamantan-1-yl)-2-methylpropan-2-ol
Tricyclo[3.3.1.13,7]decane-1-ethanol, α,α-dimethyl- [ACD/Index Name]
1-((3r,5r,7r)-adamantan-1-yl)-2-methylpropan-2-ol
1-(1-adamantyl)-2-methylpropan-2-ol
1-adamantanyl-2-methylpropan-2-ol
39917-55-0 [RN]
MFCD00193932
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04159372 [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: 280.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.2±6.0 kJ/mol
Flash Point: 128.5±8.6 °C
Index of Refraction: 1.527
Molar Refractivity: 62.2±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): 3.86
ACD/BCF (pH 5.5): 502.37
ACD/KOC (pH 5.5): 2985.35
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 502.37
ACD/KOC (pH 7.4): 2985.35
Polar Surface Area: 20 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 202.3±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00031  (Modified Grain method)
    Subcooled liquid VP: 0.000757 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:   1.04E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.042E-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)         :   0.2805
   Biowin2 (Non-Linear Model)     :   0.0324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3145  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2403  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4335
   Biowin6 (MITI Non-Linear Model):   0.2329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5673
 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):  0.101 Pa (0.000757 mm Hg)
  Log Koa (Koawin est  ): 7.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97E-005 
       Octanol/air (Koa) model:  1.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00107 
       Mackay model           :  0.00237 
       Octanol/air (Koa) model:  0.00102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8477 E-12 cm3/molecule-sec
      Half-Life =     0.430 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.166 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  624.3
      Log Koc:  2.795 

 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:  1.04E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      814.1  hours   (33.92 days)
    Half-Life from Model Lake :       9002  hours   (375.1 days)

 Removal In Wastewater Treatment:
    Total removal:              44.75  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.28  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.36            10.3         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

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