ChemSpider 2D Image | 2-Phenyladamantane | C16H20

2-Phenyladamantane

  • Molecular FormulaC16H20
  • Average mass212.330 Da
  • Monoisotopic mass212.156494 Da
  • ChemSpider ID459603

More details:

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

2-Phenyladamantan [German] [ACD/IUPAC Name]
2-phenyl-adamantane
2-Phenyladamantane [ACD/IUPAC Name]
2-Phényladamantane [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane, 2-phenyl- [ACD/Index Name]
19066-24-1 [RN]
2-phenyladamantane|tricyclo[3.3.1.13,7]decane, 2-phenyl-
MFCD01321100 [MDL number]

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

CDS1_000067 [DBID]
DivK1c_001107 [DBID]
Maybridge1_002355 [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: 317.2±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 53.6±0.8 kJ/mol
    Flash Point: 141.2±9.1 °C
    Index of Refraction: 1.569
    Molar Refractivity: 66.7±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.57
    ACD/LogD (pH 5.5): 5.41
    ACD/BCF (pH 5.5): 7675.05
    ACD/KOC (pH 5.5): 21015.11
    ACD/LogD (pH 7.4): 5.41
    ACD/BCF (pH 7.4): 7675.05
    ACD/KOC (pH 7.4): 21015.11
    Polar Surface Area: 0 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 203.6±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00104  (Modified Grain method)
    Subcooled liquid VP: 0.00231 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):  0.6597
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11487 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.53E-003  atm-m3/mole
   Group Method:   4.35E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.405E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -0.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8292
   Biowin2 (Non-Linear Model)     :   0.9145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6771  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4777  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2602
   Biowin6 (MITI Non-Linear Model):   0.1114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0535
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.3552
     BioHC Half-Life (days)     : 226.5697

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.308 Pa (0.00231 mm Hg)
  Log Koa (Koawin est  ): 6.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E-006 
       Octanol/air (Koa) model:  3.42E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000352 
       Mackay model           :  0.000779 
       Octanol/air (Koa) model:  2.74E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.0665 E-12 cm3/molecule-sec
      Half-Life =     0.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.416 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000565 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.66E+004
      Log Koc:  4.823 

 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 = 3.590 (BCF = 3890)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.000435 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.448  hours
    Half-Life from Model Lake :      159.8  hours   (6.658 days)

 Removal In Wastewater Treatment:
    Total removal:              89.34  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.61  percent
    Total to Air:                0.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.315           8.83         1000       
   Water     5.48            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  40              8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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