ChemSpider 2D Image | 3,5,7-Trimethyl-1-adamantanecarboxylic acid | C14H22O2

3,5,7-Trimethyl-1-adamantanecarboxylic acid

  • Molecular FormulaC14H22O2
  • Average mass222.323 Da
  • Monoisotopic mass222.161987 Da
  • ChemSpider ID2080948

More details:

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

15291-66-4 [RN]
3,5,7-Trimethyl-1-adamantancarbonsäure [German] [ACD/IUPAC Name]
3,5,7-Trimethyl-1-adamantanecarboxylic acid [ACD/IUPAC Name]
3,5,7-TRIMETHYLADAMANTANE-1-CARBOXYLIC ACID
Acide 3,5,7-triméthyl-1-adamantanecarboxylique [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3,5,7-trimethyl- [ACD/Index Name]
[15291-66-4] [RN]
3,5,7-TRIMETHYLADAMANTANE-1-CARBOXYLICACID
3,5,8-trimethyladamantanecarboxylic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4520997/
More...

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

Maybridge4_000576 [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: 334.8±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±6.0 kJ/mol
    Flash Point: 160.0±13.7 °C
    Index of Refraction: 1.564
    Molar Refractivity: 62.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 181.03
    ACD/KOC (pH 5.5): 908.45
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 2.99
    ACD/KOC (pH 7.4): 15.03
    Polar Surface Area: 37 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 190.7±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000153  (Modified Grain method)
    Subcooled liquid VP: 0.00105 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):  11.6
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.019 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 :   1.41E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.858E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -4.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0213
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2240  (months      )
   Biowin4 (Primary Survey Model) :   3.2988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6219
   Biowin6 (MITI Non-Linear Model):   0.5782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2729
 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):  0.14 Pa (0.00105 mm Hg)
  Log Koa (Koawin est  ): 8.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-005 
       Octanol/air (Koa) model:  0.000138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000773 
       Mackay model           :  0.00171 
       Octanol/air (Koa) model:  0.0109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5001 E-12 cm3/molecule-sec
      Half-Life =     1.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  493.4
      Log Koc:  2.693 

 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: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      620.7  hours   (25.86 days)
    Half-Life from Model Lake :       6896  hours   (287.3 days)

 Removal In Wastewater Treatment:
    Total removal:              56.58  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.02  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.468           27           1000       
   Water     11.5            1.44e+003    1000       
   Soil      76.4            2.88e+003    1000       
   Sediment  11.6            1.3e+004     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement