ChemSpider 2D Image | 3-Methyl-1-adamantanecarboxylic acid | C12H18O2

3-Methyl-1-adamantanecarboxylic acid

  • Molecular FormulaC12H18O2
  • Average mass194.270 Da
  • Monoisotopic mass194.130676 Da
  • ChemSpider ID252229

More details:






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

3-Methyl-1-adamantancarbonsäure [German] [ACD/IUPAC Name]
3-Methyl-1-adamantanecarboxylic acid [ACD/IUPAC Name]
3-methyladamantane-1-carboxylic acid
Acide 3-méthyl-1-adamantanecarboxylique [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-methyl- [ACD/Index Name]
(1s,3s,5R,7S)-3-methyladamantane-1-carboxylic acid
33649-73-9 [RN]
33872-80-9 [RN]
3-Methyl-adamantane-1-carboxylic acid
3-methyladamantanecarboxylic acid

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

BAS 00114238 [DBID]
Enamine_005961 [DBID]
NSC143957 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 314.0±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.0±6.0 kJ/mol
Flash Point: 147.9±13.7 °C
Index of Refraction: 1.569
Molar Refractivity: 52.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 32.92
ACD/KOC (pH 5.5): 265.15
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.36
Polar Surface Area: 37 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 161.2±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000434  (Modified Grain method)
    Subcooled liquid VP: 0.00216 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):  96.5
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  158.63 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 :   7.98E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.150E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -4.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3599
   Biowin2 (Non-Linear Model)     :   0.0722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7102  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6461  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5942
   Biowin6 (MITI Non-Linear Model):   0.5073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3664
 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):  0.288 Pa (0.00216 mm Hg)
  Log Koa (Koawin est  ): 8.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-005 
       Octanol/air (Koa) model:  3.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000376 
       Mackay model           :  0.000833 
       Octanol/air (Koa) model:  0.00244 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3857 E-12 cm3/molecule-sec
      Half-Life =     0.653 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000604 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  216.8
      Log Koc:  2.336 

 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: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  7.98E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1024  hours   (42.67 days)
    Half-Life from Model Lake : 1.129E+004  hours   (470.4 days)

 Removal In Wastewater Treatment:
    Total removal:              15.82  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.521           15.7         1000       
   Water     17.3            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  1.63            8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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