ChemSpider 2D Image | 1-p-Tolyl-adamantane | C17H22

1-p-Tolyl-adamantane

  • Molecular FormulaC17H22
  • Average mass226.357 Da
  • Monoisotopic mass226.172150 Da
  • ChemSpider ID265791

More details:

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

1-(4-Methylphenyl)adamantan [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)adamantane [ACD/IUPAC Name]
1-(4-Méthylphényl)adamantane [French] [ACD/IUPAC Name]
1-p-Tolyl-adamantane
Tricyclo[3.3.1.13,7]decane, 1-(4-methylphenyl)- [ACD/Index Name]
1-(4'-Methylphenyl)adamantane
1-(4-methylphenyl)adamantane|1-P-TOLYL-ADAMANTANE
1-(4-methylphenyl)tricyclo[3.3.1.13,7]decane
1-(4-tolyl)adamantane
1-(p-Tolyl)adamantane
More...

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

BAS 00281283 [DBID]
NSC176093 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1641 (estimated with error: 174) NIST Spectra mainlib_140249
      1941 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 230 C; CAS no: 1459558; Active phase: PMS-1000; Carrier gas: N2; Substrate: Chromaton N-AW-DMCS; Data type: Kovats RI; Authors: Arutyunov, Y.I.; Kudryashov, S.Y.; Onuchak, L.A., Analysis of Mixtures Containing Unknown Components by Gas Chromatography: Determination of Molecular Mass, J. Anal. Chem. USSR (Engl. Transl.), 59(4), 2004, 358-365, In original 403-411.) NIST Spectra nist ri
      1868 (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: 1459558; 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, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 329.5±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 54.9±0.8 kJ/mol
Flash Point: 148.5±7.7 °C
Index of Refraction: 1.580
Molar Refractivity: 71.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9797.25
ACD/KOC (pH 5.5): 25027.78
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9797.25
ACD/KOC (pH 7.4): 25027.78
Polar Surface Area: 0 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 214.7±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000358  (Modified Grain method)
    Subcooled liquid VP: 0.00128 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):  0.1766
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051459 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.20E-003  atm-m3/mole
   Group Method:   2.62E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.038E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -0.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5105
   Biowin2 (Non-Linear Model)     :   0.2056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4120  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3363
   Biowin6 (MITI Non-Linear Model):   0.1429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8534
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.4811
     BioHC Half-Life (days)     : 302.7735

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.171 Pa (0.00128 mm Hg)
  Log Koa (Koawin est  ): 6.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-005 
       Octanol/air (Koa) model:  1.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000635 
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  9.42E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5511 E-12 cm3/molecule-sec
      Half-Life =     0.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.023 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.004E+005
      Log Koc:  5.002 

 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 = 4.039 (BCF = 1.094e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.000262 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.897  hours
    Half-Life from Model Lake :      179.6  hours   (7.483 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.78  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.209           10           1000       
   Water     3.33            900          1000       
   Soil      37.2            1.8e+003     1000       
   Sediment  59.3            8.1e+003     0          
     Persistence Time: 2.33e+003 hr

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