ChemSpider 2D Image | Adamantanecarboxylic acid | C11H16O2

Adamantanecarboxylic acid

  • Molecular FormulaC11H16O2
  • Average mass180.243 Da
  • Monoisotopic mass180.115036 Da
  • ChemSpider ID12680

More details:






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

1-Adamantancarbonsäure [German] [ACD/IUPAC Name]
1-Adamantanecarboxylic acid [ACD/IUPAC Name]
1-adamantylcarboxylic acid
828-51-3 [RN]
Acide 1-adamantanecarboxylique [French] [ACD/IUPAC Name]
acide adamantane-1-carboxylique [French]
adamantane carboxylic acid
adamantane-1-carboxylic acid
Adamantanecarboxylic acid
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid [ACD/Index Name]
More...

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

AI3-52431 [DBID]
Enamine_000586 [DBID]
MFCD00074720 [DBID]
NSC 94182 [DBID]
NSC94182 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A12959
      36/37/38 Alfa Aesar A12959
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12959
      H302+H312+H332 W&J PharmaChem, Inc. [300028]
      H315-H319-H335 Alfa Aesar A12959
      IRRITANT Matrix Scientific 069318
      Irritant SynQuest 2221-1-X2, 59892
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12959
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [300028]
      R36/37/38 SynQuest 2221-1-X2
      S22,S24/25,S26,S36/37/39,S45 SynQuest 2221-1-X2
      Warning Alfa Aesar A12959
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12959
  • Gas Chromatography
    • Retention Index (Kovats):

      1310 (estimated with error: 174) NIST Spectra mainlib_118431, replib_150564, replib_210800
      1498 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 160 C; CAS no: 828513; Active phase: Apiezon L; Substrate: Chromaton N-AW; Data type: Kovats RI; Authors: Kurbatova, S.V.; Moiseev, I.K.; Klimochkin, Yu.N.; Arutyunov, Yu.N., Chromatography analysis of intermediates in the synthesis of remantadin, J. Anal. Chem. USSR (Engl. Transl.), 53(9), 1998, 865-868., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Start T: 150 C; CAS no: 828513; Active phase: Apiezon L; Data type: Kovats RI; Authors: Finkelstein, E.E.; Kurbatova, S.V.; Maryashina, O.I.; Moiseev, I.K.; Kolosova, E.A., Chromatographical identification of adamantane series ketones synthesis intermediary products, Proc. Samara State Univ., 26(4), 2002, 129-136., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 160 C; CAS no: 828513; Active phase: Apiezon L; Carrier gas: N2; Data type: Kovats RI; Authors: Konstantinova, K.K.; Berezkin, V.G.; Kurbatova, S.V.; Finkel'shtein, E.E., Relationship between physicochemical properties and chromatographic retention of some adamantane derivatives, Russ. J. Appl. Chem. (Engl. Transl.), 78(9), 2005, 1498-1502, In original 1522-1526.) NIST Spectra nist ri
      2118 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1 m; Column type: Packed; Start T: 160 C; CAS no: 828513; Active phase: Carbowax 20M; Substrate: Chromaton N-AW; Data type: Kovats RI; Authors: Kurbatova, S.V.; Moiseev, I.K.; Klimochkin, Yu.N.; Arutyunov, Yu.N., Chromatography analysis of intermediates in the synthesis of remantadin, J. Anal. Chem. USSR (Engl. Transl.), 53(9), 1998, 865-868.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1433 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; CAS no: 828513; Active phase: PMS-1000; Data type: Normal alkane RI; Authors: Kurbatova, S.; Kolosova, E.; Solovova, N.; Finkelshtein, E.; Zemtsova, M., Gas-chromatographic investigation of adamantane oxygen derivatives, Vestn. Samara State Univ., 4(18), 2000, 167-172.) NIST Spectra nist ri
      1498 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 828513; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Kurbatova, S.; Kolosova, E.; Solovova, N.; Finkelshtein, E.; Zemtsova, M., Gas-chromatographic investigation of adamantane oxygen derivatives, Vestn. Samara State Univ., 4(18), 2000, 167-172.) NIST Spectra nist ri
      2118 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; CAS no: 828513; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Kurbatova, S.; Kolosova, E.; Solovova, N.; Finkelshtein, E.; Zemtsova, M., Gas-chromatographic investigation of adamantane oxygen derivatives, Vestn. Samara State Univ., 4(18), 2000, 167-172.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 304.7±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 60.0±6.0 kJ/mol
Flash Point: 142.0±13.7 °C
Index of Refraction: 1.573
Molar Refractivity: 48.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 10.79
ACD/KOC (pH 5.5): 118.67
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.94
Polar Surface Area: 37 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 146.5±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9E-005  (Modified Grain method)
    MP  (exp database):  174-75 deg C
    Subcooled liquid VP: 0.00315 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):  276.3
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  345.1 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.725E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -4.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5505
   Biowin2 (Non-Linear Model)     :   0.3473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9533  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8198  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5804
   Biowin6 (MITI Non-Linear Model):   0.4716
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0869
 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):  0.42 Pa (0.00315 mm Hg)
  Log Koa (Koawin est  ): 7.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.14E-006 
       Octanol/air (Koa) model:  1.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000258 
       Mackay model           :  0.000571 
       Octanol/air (Koa) model:  0.00113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8285 E-12 cm3/molecule-sec
      Half-Life =     0.539 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.473 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000415 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143.7
      Log Koc:  2.157 

 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: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1309  hours   (54.55 days)
    Half-Life from Model Lake :  1.44E+004  hours   (599.8 days)

 Removal In Wastewater Treatment:
    Total removal:               7.22  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       1.01            12.9         1000       
   Water     24.2            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.538           3.24e+003    0          
     Persistence Time: 484 hr




                    

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