ChemSpider 2D Image | Methyl 3-hydroxy-1-adamantanecarboxylate | C12H18O3

Methyl 3-hydroxy-1-adamantanecarboxylate

  • Molecular FormulaC12H18O3
  • Average mass210.270 Da
  • Monoisotopic mass210.125595 Da
  • ChemSpider ID127299

More details:

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

3-Hydroxy-1-adamantanecarboxylate de méthyle [French] [ACD/IUPAC Name]
68435-07-4 [RN]
Methyl 3-hydroxy-1-adamantanecarboxylate [ACD/IUPAC Name]
Methyl 3-hydroxyadamantane-1-carboxylate
Methyl-3-hydroxy-1-adamantancarboxylat [German] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-hydroxy-, methyl ester [ACD/Index Name]
1-Methoxycarbonyl-3-adamantanol
3-Hydroxy-1-Methoxycarbonyl adamantane
4,5-Dimethylthiazole-2-carbaldehyde
Methyl3-hydroxyadamantancarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_019054 [DBID]
EU-0033765 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 295.3±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 62.1±6.0 kJ/mol
    Flash Point: 120.0±15.4 °C
    Index of Refraction: 1.582
    Molar Refractivity: 54.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.30
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 13.01
    ACD/KOC (pH 5.5): 218.40
    ACD/LogD (pH 7.4): 1.77
    ACD/BCF (pH 7.4): 13.01
    ACD/KOC (pH 7.4): 218.40
    Polar Surface Area: 47 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 163.6±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000118  (Modified Grain method)
    Subcooled liquid VP: 0.000363 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):  2775
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1702 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.177E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -6.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4538
   Biowin2 (Non-Linear Model)     :   0.6583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4505  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7092
   Biowin6 (MITI Non-Linear Model):   0.7066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3813
 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):  0.0484 Pa (0.000363 mm Hg)
  Log Koa (Koawin est  ): 8.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E-005 
       Octanol/air (Koa) model:  7.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00223 
       Mackay model           :  0.00493 
       Octanol/air (Koa) model:  0.00591 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9135 E-12 cm3/molecule-sec
      Half-Life =     0.429 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.152 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00358 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.08
      Log Koc:  1.545 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.212E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.813  years  
  Kb Half-Life at pH 7:      18.126  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.792 (BCF = 6.194)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.206E+005  hours   (5025 days)
    Half-Life from Model Lake : 1.316E+006  hours   (5.482E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.0616          10.3         1000       
   Water     25              900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.0902          8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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