ChemSpider 2D Image | Ethyl 3-hydroxy-1-adamantanecarboxylate | C13H20O3

Ethyl 3-hydroxy-1-adamantanecarboxylate

  • Molecular FormulaC13H20O3
  • Average mass224.296 Da
  • Monoisotopic mass224.141251 Da
  • ChemSpider ID13468974

More details:

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

3-Hydroxy-1-adamantanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-hydroxy-1-adamantanecarboxylate [ACD/IUPAC Name]
Ethyl 3-hydroxyadamantane-1-carboxylate
Ethyl-3-hydroxy-1-adamantancarboxylat [German] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-hydroxy-, ethyl ester [ACD/Index Name]
122661-59-0 [RN]
3-?hydroxy-?Tricyclo[3.3.1.13,?7]?decane-?1-?carboxylic acid ethyl ester
Ethyl 3-hdyroxyadamantane-1-carboxylate
Ethyl 3-hydroxyadamantancarboxylate
Ethyl 3-hydroxytricyclo[3.3.1.13,7]decane-1-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 311.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±6.0 kJ/mol
    Flash Point: 125.4±15.9 °C
    Index of Refraction: 1.571
    Molar Refractivity: 59.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.83
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 31.73
    ACD/KOC (pH 5.5): 413.38
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 31.73
    ACD/KOC (pH 7.4): 413.38
    Polar Surface Area: 47 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 180.1±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000138 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):  890.8
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  527.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.189E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -6.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4471
   Biowin2 (Non-Linear Model)     :   0.6122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4195  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7169
   Biowin6 (MITI Non-Linear Model):   0.7117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3553
 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):  0.0184 Pa (0.000138 mm Hg)
  Log Koa (Koawin est  ): 8.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000163 
       Octanol/air (Koa) model:  0.000173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00585 
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  0.0136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3575 E-12 cm3/molecule-sec
      Half-Life =     0.406 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.870 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.7
      Log Koc:  1.811 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.144E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.919  years  
  Kb Half-Life at pH 7:      19.191  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.170 (BCF = 14.79)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  9.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.388E+004  hours   (3912 days)
    Half-Life from Model Lake : 1.024E+006  hours   (4.268E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.0668          9.74         1000       
   Water     17.8            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.129           8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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