ChemSpider 2D Image | 3-p-Tolyl-adamantane-1-carboxylic acid | C18H22O2

3-p-Tolyl-adamantane-1-carboxylic acid

  • Molecular FormulaC18H22O2
  • Average mass270.366 Da
  • Monoisotopic mass270.161987 Da
  • ChemSpider ID38244

More details:

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

3-(4-Methylphenyl)-1-adamantancarbonsäure [German] [ACD/IUPAC Name]
3-(4-Methylphenyl)-1-adamantanecarboxylic acid [ACD/IUPAC Name]
3-(4-methylphenyl)tricyclo[,7]decane-1-carboxylic acid
3-p-Tolyl-adamantane-1-carboxylic acid
Acide 3-(4-méthylphényl)-1-adamantanecarboxylique [French] [ACD/IUPAC Name]
Tricyclo[,7]decane-1-carboxylic acid, 3-(4-methylphenyl)- [ACD/Index Name]
(1s,3r,5R,7S)-3-(p-tolyl)adamantane-1-carboxylic acid
1-(p-Tolyl)-3-adamantanecarboxylic acid

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

BIM-0009140.P001 [DBID]
BRN 2385288 [DBID]
CBMicro_009223 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 424.3±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 197.4±17.6 °C
    Index of Refraction: 1.615
    Molar Refractivity: 77.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 232.22
    ACD/KOC (pH 5.5): 1006.50
    ACD/LogD (pH 7.4): 1.88
    ACD/BCF (pH 7.4): 3.71
    ACD/KOC (pH 7.4): 16.07
    Polar Surface Area: 37 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 221.7±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) =  5.37
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  387.95  (Adapted Stein & Brown method)
        Melting Pt (deg C):  152.86  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.09E-007  (Modified Grain method)
        Subcooled liquid VP: 1.63E-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):  1.169
           log Kow used: 5.37 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.83286 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.36E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.462E-007 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.37  (KowWin est)
      Log Kaw used:  -5.659  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.029
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3783
       Biowin2 (Non-Linear Model)     :   0.0449
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4672  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4678  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4418
       Biowin6 (MITI Non-Linear Model):   0.1980
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0403
     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):  0.00217 Pa (1.63E-005 mm Hg)
      Log Koa (Koawin est  ): 11.029
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00138 
           Octanol/air (Koa) model:  0.0262 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0475 
           Mackay model           :  0.0994 
           Octanol/air (Koa) model:  0.677 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  22.4611 E-12 cm3/molecule-sec
          Half-Life =     0.476 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.714 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0735 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8523
          Log Koc:  3.931 
     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 = 0.750 (BCF = 5.623)
           log Kow used: 5.37 (estimated)
     Volatilization from Water:
        Henry LC:  5.36E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.796E+004  hours   (748.4 days)
        Half-Life from Model Lake : 1.961E+005  hours   (8171 days)
     Removal In Wastewater Treatment:
        Total removal:              86.41  percent
        Total biodegradation:        0.73  percent
        Total sludge adsorption:    85.67  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.136           11.4         1000       
       Water     7.28            900          1000       
       Soil      56.5            1.8e+003     1000       
       Sediment  36.1            8.1e+003     0          
         Persistence Time: 2.08e+003 hr

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