ChemSpider 2D Image | 1-Phenyladamantane | C16H20

1-Phenyladamantane

  • Molecular FormulaC16H20
  • Average mass212.330 Da
  • Monoisotopic mass212.156494 Da
  • ChemSpider ID455951

More details:






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

1-Phenyladamantan [German] [ACD/IUPAC Name]
1-Phenyladamantane [ACD/IUPAC Name]
1-Phényladamantane [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.1(3,7)]decane, 1-phenyl-
Tricyclo[3.3.1.13,7]decane, 1-phenyl- [ACD/Index Name]
(Adamantyl-1)benzene
1-ADAMANTYLBENZENE
1-PHENYL-ADAMANTANE
1-phenyltricyclo[3.3.1.13,7]decane
30176-62-6 [RN]
More...

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

CDS1_000884 [DBID]
DivK1c_001924 [DBID]
Maybridge1_005636 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1528 (estimated with error: 174) NIST Spectra mainlib_157758, replib_140138
      1771 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 780687; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Sarkisova, V.S.; Pimerzin, A.A., Synthesis, identification, and gas chromatographic characterization of some isomeric aryladamantanes, Pet. Chem. USSR (Engl. Transl.), 41(5), 2001, 342-345, In original 372-376.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 310.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 52.9±0.8 kJ/mol
Flash Point: 136.7±9.1 °C
Index of Refraction: 1.586
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4045.15
ACD/KOC (pH 5.5): 13287.32
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4045.15
ACD/KOC (pH 7.4): 13287.32
Polar Surface Area: 0 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 198.4±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) =  5.61
    Log Kow (Exper. database match) =  5.55
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00093  (Modified Grain method)
    Subcooled liquid VP: 0.0028 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):  0.6879
       log Kow used: 5.55 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16182 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:   2.45E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.777E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (exp database)
  Log Kaw used:  -0.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5906
   Biowin2 (Non-Linear Model)     :   0.5173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5398  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3448
   Biowin6 (MITI Non-Linear Model):   0.1717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3588
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.4862
     BioHC Half-Life (days)     : 306.3296

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.373 Pa (0.0028 mm Hg)
  Log Koa (Koawin est  ): 6.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E-006 
       Octanol/air (Koa) model:  3.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00029 
       Mackay model           :  0.000642 
       Octanol/air (Koa) model:  2.61E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6043 E-12 cm3/molecule-sec
      Half-Life =     0.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000466 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.197E+004
      Log Koc:  4.792 

 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 = 3.574 (BCF = 3745)
       log Kow used: 5.55 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000245 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.969  hours
    Half-Life from Model Lake :      176.4  hours   (7.35 days)

 Removal In Wastewater Treatment:
    Total removal:              89.03  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.66  percent
    Total to Air:                0.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.355           10.9         1000       
   Water     5.82            900          1000       
   Soil      53              1.8e+003     1000       
   Sediment  40.9            8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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