ChemSpider 2D Image | 2-Phenyl-2-adamantanol | C16H20O

2-Phenyl-2-adamantanol

  • Molecular FormulaC16H20O
  • Average mass228.329 Da
  • Monoisotopic mass228.151413 Da
  • ChemSpider ID496622

More details:

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

29480-18-0 [RN]
2-Phenyl-2-adamantanol [ACD/IUPAC Name]
2-Phenyl-2-adamantanol [German] [ACD/IUPAC Name]
2-Phényl-2-adamantanol [French] [ACD/IUPAC Name]
2-Phenyl-adamantan-2-ol
Adamantan-2-ol, 2-phenyl-
MFCD00230988 [MDL number]
Tricyclo[3.3.1.13,7]decan-2-ol, 2-phenyl- [ACD/Index Name]
2-Hydroxy-2-phenyladamantane
2-Phenyl-2-adamantanol|2-Hydroxy-2-phenyladamantane
More...

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

ChemDiv3_000567 [DBID]
ZINC01515187 [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: 365.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 142.2±11.5 °C
Index of Refraction: 1.601
Molar Refractivity: 68.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 371.13
ACD/KOC (pH 5.5): 2403.65
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 371.13
ACD/KOC (pH 7.4): 2403.65
Polar Surface Area: 20 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 199.1±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-006  (Modified Grain method)
    Subcooled liquid VP: 1.91E-005 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):  33.69
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.605 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.970E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -5.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5830
   Biowin2 (Non-Linear Model)     :   0.4606
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5045  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3698  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2900
   Biowin6 (MITI Non-Linear Model):   0.0830
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1994
 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):  0.00255 Pa (1.91E-005 mm Hg)
  Log Koa (Koawin est  ): 9.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.000295 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0408 
       Mackay model           :  0.0861 
       Octanol/air (Koa) model:  0.0231 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.0274 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0635 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3154
      Log Koc:  3.499 

 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 = 2.433 (BCF = 271.1)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3703  hours   (154.3 days)
    Half-Life from Model Lake : 4.053E+004  hours   (1689 days)

 Removal In Wastewater Treatment:
    Total removal:              33.37  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.214           6.26         1000       
   Water     16.1            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  4.46            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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