ChemSpider 2D Image | 2-Propyl-2-adamantanol | C13H22O

2-Propyl-2-adamantanol

  • Molecular FormulaC13H22O
  • Average mass194.313 Da
  • Monoisotopic mass194.167068 Da
  • ChemSpider ID10785976

More details:

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

2-Propyl-2-adamantanol [ACD/IUPAC Name]
2-Propyl-2-adamantanol [German] [ACD/IUPAC Name]
2-Propyl-2-adamantanol [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decan-2-ol, 2-propyl- [ACD/Index Name]
14451-85-5 [RN]
2-n-Propyl-2-adamantanol
2-propyladamantan-2-ol
2-propyltricyclo[3.3.1.13,7]decan-2-ol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL503959/
MFCD07783694 [MDL number]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 278.5±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 60.0±6.0 kJ/mol
    Flash Point: 116.1±10.9 °C
    Index of Refraction: 1.523
    Molar Refractivity: 57.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 236.75
    ACD/KOC (pH 5.5): 1742.31
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 236.75
    ACD/KOC (pH 7.4): 1742.31
    Polar Surface Area: 20 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 39.2±3.0 dyne/cm
    Molar Volume: 188.9±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000499  (Modified Grain method)
    Subcooled liquid VP: 0.00102 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):  80.41
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.92E-006  atm-m3/mole
   Group Method:   7.39E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.587E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -3.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4711
   Biowin2 (Non-Linear Model)     :   0.1864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5576  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4139  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4493
   Biowin6 (MITI Non-Linear Model):   0.2420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0320
 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):  0.136 Pa (0.00102 mm Hg)
  Log Koa (Koawin est  ): 7.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-005 
       Octanol/air (Koa) model:  5.86E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000796 
       Mackay model           :  0.00176 
       Octanol/air (Koa) model:  0.000469 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.4132 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  476
      Log Koc:  2.678 

 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 = 2.252 (BCF = 178.8)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1106  hours   (46.08 days)
    Half-Life from Model Lake : 1.218E+004  hours   (507.5 days)

 Removal In Wastewater Treatment:
    Total removal:              22.98  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.68  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       0.237           6.05         1000       
   Water     17.2            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  2.72            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


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