ChemSpider 2D Image | 2-Ethyl-2-adamantanol | C12H20O

2-Ethyl-2-adamantanol

  • Molecular FormulaC12H20O
  • Average mass180.287 Da
  • Monoisotopic mass180.151413 Da
  • ChemSpider ID3603103

More details:

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

2-Ethyl-2-adamantanol [ACD/IUPAC Name]
2-Ethyl-2-adamantanol [German] [ACD/IUPAC Name]
2-Éthyl-2-adamantanol [French] [ACD/IUPAC Name]
2-Ethyl-2-hydroxytricyclo[3,3,1,1(3,7)])decane
2-ethyladamantan-2-ol
2-ethyltricyclo[3.3.1.13,7]decan-2-ol
Tricyclo[3.3.1.13,7]decan-2-ol, 2-ethyl- [ACD/Index Name]
[14648-57-8] [RN]
14648-57-8 [RN]
2-Ethyl-2-admantanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02385173 [DBID]
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      H302+H312+H332 W&J PharmaChem, Inc. [300023]
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [300023]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 265.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.5±6.0 kJ/mol
Flash Point: 110.2±10.9 °C
Index of Refraction: 1.527
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.93
ACD/KOC (pH 5.5): 1051.58
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.93
ACD/KOC (pH 7.4): 1051.58
Polar Surface Area: 20 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 172.4±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):  251.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00181  (Modified Grain method)
    Subcooled liquid VP: 0.00295 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) =  79.897 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:   5.23E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.732E-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)         :   0.4778
   Biowin2 (Non-Linear Model)     :   0.2185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5886  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4416
   Biowin6 (MITI Non-Linear Model):   0.2375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0060
 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):  0.393 Pa (0.00295 mm Hg)
  Log Koa (Koawin est  ): 7.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E-006 
       Octanol/air (Koa) model:  2.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000275 
       Mackay model           :  0.00061 
       Octanol/air (Koa) model:  0.000202 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.4481 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.173 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000443 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  258.1
      Log Koc:  2.412 

 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:  5.23E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1505  hours   (62.69 days)
    Half-Life from Model Lake : 1.653E+004  hours   (688.6 days)

 Removal In Wastewater Treatment:
    Total removal:               9.90  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.71  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       0.251           6.35         1000       
   Water     18.1            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.899           8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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