ChemSpider 2D Image | 2-Adamantanecarboxylic acid | C11H16O2

2-Adamantanecarboxylic acid

  • Molecular FormulaC11H16O2
  • Average mass180.243 Da
  • Monoisotopic mass180.115036 Da
  • ChemSpider ID268601

More details:

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

15897-81-1 [RN]
2-Adamantancarbonsäure [German] [ACD/IUPAC Name]
2-Adamantanecarboxylic acid [ACD/IUPAC Name]
Acide 2-adamantanecarboxylique [French] [ACD/IUPAC Name]
Adamantane-2-carboxylic acid
Tricyclo[3.3.1.13,7]decane-2-carboxylic acid [ACD/Index Name]
2-Adamantanecarboxylate [ACD/IUPAC Name]
2-Adamantanecarboxylicacid
2-adamantyl carboxylic acid
AC1L73JD
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC193481 [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: 297.1±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 59.1±6.0 kJ/mol
    Flash Point: 139.0±13.1 °C
    Index of Refraction: 1.550
    Molar Refractivity: 48.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 11.94
    ACD/KOC (pH 5.5): 118.48
    ACD/LogD (pH 7.4): 0.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.88
    Polar Surface Area: 37 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 151.7±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000788  (Modified Grain method)
    Subcooled liquid VP: 0.0026 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):  296.5
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  244.96 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 :   6.01E-007  atm-m3/mole
   Group Method:   3.22E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.303E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -4.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7344
   Biowin2 (Non-Linear Model)     :   0.7488
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1654  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9733  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5179
   Biowin6 (MITI Non-Linear Model):   0.2674
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6200
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.347 Pa (0.0026 mm Hg)
  Log Koa (Koawin est  ): 7.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-006 
       Octanol/air (Koa) model:  1.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000312 
       Mackay model           :  0.000692 
       Octanol/air (Koa) model:  0.00105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2268 E-12 cm3/molecule-sec
      Half-Life =     0.441 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  154.4
      Log Koc:  2.189 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.441E+004  hours   (1017 days)
    Half-Life from Model Lake : 2.664E+005  hours   (1.11E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.347           10.6         1000       
   Water     19.7            360          1000       
   Soil      79.5            720          1000       
   Sediment  0.414           3.24e+003    0          
     Persistence Time: 623 hr

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