ChemSpider 2D Image | 2-Hydroxycarbamazepine | C15H12N2O2

2-Hydroxycarbamazepine

  • Molecular FormulaC15H12N2O2
  • Average mass252.268 Da
  • Monoisotopic mass252.089874 Da
  • ChemSpider ID114505

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

2-Hydroxy-5H-dibenzo[b,f]azepin-5-carboxamid [German] [ACD/IUPAC Name]
2-Hydroxy-5H-dibenzo[b,f]azepin-5-carboximidsäure [German] [ACD/IUPAC Name]
2-Hydroxy-5H-dibenzo[b,f]azepine-5-carboxamide [ACD/IUPAC Name]
2-Hydroxy-5H-dibenzo[b,f]azépine-5-carboxamide [French] [ACD/IUPAC Name]
2-Hydroxy-5H-dibenzo[b,f]azepine-5-carboximidic acid [ACD/IUPAC Name]
2-Hydroxycarbamazepine
5H-Dibenz[b,f]azepine-5-carboxamide, 2-hydroxy- [ACD/Index Name]
5H-Dibenz[b,f]azepine-5-carboximidic acid, 2-hydroxy- [ACD/Index Name]
68011-66-5 [RN]
6-hydroxy-2-azatricyclo[9.4.0.0³,?]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 487.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 248.3±31.5 °C
    Index of Refraction: 1.674
    Molar Refractivity: 71.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): -0.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.10
    ACD/LogD (pH 7.4): -0.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.08
    Polar Surface Area: 68 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 56.0±7.0 dyne/cm
    Molar Volume: 190.7±7.0 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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-009  (Modified Grain method)
    Subcooled liquid VP: 1.12E-007 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):  109.9
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.683 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Phenols
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.886E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -12.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7433
   Biowin2 (Non-Linear Model)     :   0.5830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6981  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0958
   Biowin6 (MITI Non-Linear Model):   0.0332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1017
 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):  1.49E-005 Pa (1.12E-007 mm Hg)
  Log Koa (Koawin est  ): 13.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.201 
       Octanol/air (Koa) model:  14.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.879 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.6043 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.499 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.91 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6270
      Log Koc:  3.797 

 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 = 0.391 (BCF = 2.462)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.303E+010  hours   (3.46E+009 days)
    Half-Life from Model Lake : 9.058E+011  hours   (3.774E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       1.43e-006       0.8          1000       
   Water     34.4            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

    Click to predict properties on the Chemicalize site


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