ChemSpider 2D Image | Adamantan-2-ylacetic acid | C12H18O2

Adamantan-2-ylacetic acid

  • Molecular FormulaC12H18O2
  • Average mass194.270 Da
  • Monoisotopic mass194.130676 Da
  • ChemSpider ID760525

More details:

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

Acide adamantan-2-ylacétique [French] [ACD/IUPAC Name]
Adamantan-2-ylacetic acid [ACD/IUPAC Name]
Adamantan-2-ylessigsäure [German] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-2-acetic acid [ACD/Index Name]
2-(2-adamantyl)acetic acid
2-(adamantan-2-yl)acetic acid
26082-22-4 [RN]
2-adamantylacetic acid
adamantane-2-acetic acid
MFCD00193109 [MDL number]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 312.1±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 60.8±6.0 kJ/mol
    Flash Point: 157.8±10.3 °C
    Index of Refraction: 1.531
    Molar Refractivity: 53.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 20.83
    ACD/KOC (pH 5.5): 169.73
    ACD/LogD (pH 7.4): 0.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.68
    Polar Surface Area: 37 Å2
    Polarizability: 21.1±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 171.6±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):  309.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000293  (Modified Grain method)
    Subcooled liquid VP: 0.0012 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):  96.18
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.668 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:   3.54E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.787E-007 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)         :   0.7277
   Biowin2 (Non-Linear Model)     :   0.7095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1345  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9530  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5256
   Biowin6 (MITI Non-Linear Model):   0.2722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6460
 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):  0.16 Pa (0.0012 mm Hg)
  Log Koa (Koawin est  ): 8.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-005 
       Octanol/air (Koa) model:  3.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000677 
       Mackay model           :  0.0015 
       Octanol/air (Koa) model:  0.00244 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4973 E-12 cm3/molecule-sec
      Half-Life =     0.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.844 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  279
      Log Koc:  2.446 

 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:  3.54E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.305E+004  hours   (960.6 days)
    Half-Life from Model Lake : 2.516E+005  hours   (1.048E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.352           9.69         1000       
   Water     19.4            360          1000       
   Soil      79.1            720          1000       
   Sediment  1.08            3.24e+003    0          
     Persistence Time: 618 hr

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