ChemSpider 2D Image | 1-(Adamantan-1-yl)-2-propanol | C13H22O

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

  • Molecular FormulaC13H22O
  • Average mass194.313 Da
  • Monoisotopic mass194.167068 Da
  • ChemSpider ID4327145

More details:

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

1-(Adamantan-1-yl)-2-propanol [German] [ACD/IUPAC Name]
1-(Adamantan-1-yl)-2-propanol [ACD/IUPAC Name]
1-(Adamantan-1-yl)-2-propanol [French] [ACD/IUPAC Name]
1-(tricyclo[3.3.1.13,7]dec-1-yl)propan-2-ol
Tricyclo[3.3.1.13,7]decane-1-ethanol, α-methyl- [ACD/Index Name]
1-(1-Adamantyl)propan-2-ol
1-adamantanylpropan-2-ol
39917-51-6 [RN]

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

MFCD00267986 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 279.6±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: 130.0±8.6 °C
Index of Refraction: 1.531
Molar Refractivity: 57.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.84
ACD/KOC (pH 5.5): 1521.09
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 195.84
ACD/KOC (pH 7.4): 1521.09
Polar Surface Area: 20 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 186.2±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):  270.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000397  (Modified Grain method)
    Subcooled liquid VP: 0.000871 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) =  40.201 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:   1.14E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.262E-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)         :   0.6298
   Biowin2 (Non-Linear Model)     :   0.4119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7176  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5434  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5176
   Biowin6 (MITI Non-Linear Model):   0.4253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1865
 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):  0.116 Pa (0.000871 mm Hg)
  Log Koa (Koawin est  ): 7.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E-005 
       Octanol/air (Koa) model:  5.86E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000932 
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.000469 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3806 E-12 cm3/molecule-sec
      Half-Life =     0.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.369 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  437.4
      Log Koc:  2.641 

 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:  1.14E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      717.3  hours   (29.89 days)
    Half-Life from Model Lake :       7942  hours   (330.9 days)

 Removal In Wastewater Treatment:
    Total removal:              22.99  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.68  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.332           8.74         1000       
   Water     17.2            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  2.72            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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