ChemSpider 2D Image | [(2-Methyladamantan-2-yl)oxy]acetic acid | C13H20O3

[(2-Methyladamantan-2-yl)oxy]acetic acid

  • Molecular FormulaC13H20O3
  • Average mass224.296 Da
  • Monoisotopic mass224.141251 Da
  • ChemSpider ID4471462

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

[(2-Methyladamantan-2-yl)oxy]acetic acid [ACD/IUPAC Name]
[(2-Methyladamantan-2-yl)oxy]essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[(2-methyltricyclo[3.3.1.13,7]dec-2-yl)oxy]- [ACD/Index Name]
Acide [(2-méthyladamantan-2-yl)oxy]acétique [French] [ACD/IUPAC Name]
(2-Methyl-adamantan-2-yloxy)-acetic acid
[(2-methyl-2-adamantyl)oxy]acetic acid
[(2-methyltricyclo[3.3.1.13,7]dec-2-yl)oxy]acetic acid
2-(2-methyladamantan-2-yloxy)acetic acid
2-[(2-methyl-2-adamantyl)oxy]acetic acid
893781-62-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4146/0176677 [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: 371.9±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 68.0±6.0 kJ/mol
    Flash Point: 141.0±13.9 °C
    Index of Refraction: 1.536
    Molar Refractivity: 59.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.47
    ACD/LogD (pH 7.4): -0.92
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 47 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 44.7±5.0 dyne/cm
    Molar Volume: 190.6±5.0 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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000403 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):  325.7
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  710.43 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 :   6.61E-008  atm-m3/mole
   Group Method:   8.88E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.093E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -5.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1822
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8473  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7465  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4933
   Biowin6 (MITI Non-Linear Model):   0.1963
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0645
 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):  0.0537 Pa (0.000403 mm Hg)
  Log Koa (Koawin est  ): 8.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.58E-005 
       Octanol/air (Koa) model:  5.86E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00201 
       Mackay model           :  0.00445 
       Octanol/air (Koa) model:  0.00467 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0996 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.201 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00323 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.29
      Log Koc:  1.636 

 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: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.327E+004  hours   (552.8 days)
    Half-Life from Model Lake : 1.449E+005  hours   (6036 days)

 Removal In Wastewater Treatment:
    Total removal:               4.37  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.4             6.4          1000       
   Water     23              360          1000       
   Soil      76.4            720          1000       
   Sediment  0.271           3.24e+003    0          
     Persistence Time: 532 hr

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