ChemSpider 2D Image | MFCD02656422 | C15H12N2O2

MFCD02656422

  • Molecular FormulaC15H12N2O2
  • Average mass252.268 Da
  • Monoisotopic mass252.089874 Da
  • ChemSpider ID119184

More details:

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

3-Hydroxy Carbamazepine
3-Hydroxy-5H-dibenz[b,f]azepine-5-carboxamide
3-Hydroxy-5H-dibenzo[b,f]azepin-5-carboxamid [German] [ACD/IUPAC Name]
3-Hydroxy-5H-dibenzo[b,f]azepine-5-carboxamide [ACD/IUPAC Name]
3-Hydroxy-5H-dibenzo[b,f]azépine-5-carboxamide [French] [ACD/IUPAC Name]
3-Hydroxycarbamazepine
5H-Dibenz[b,f]azepine-5-carboxamide, 3-hydroxy- [ACD/Index Name]
68011-67-6 [RN]
MFCD02656422
2-hydroxybenzo[b][1]benzazepine-11-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9204273 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 487.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 248.5±31.5 °C
    Index of Refraction: 1.701
    Molar Refractivity: 71.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 31.37
    ACD/KOC (pH 5.5): 410.00
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 31.32
    ACD/KOC (pH 7.4): 409.35
    Polar Surface Area: 67 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 66.6±3.0 dyne/cm
    Molar Volume: 185.0±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-011  (Modified Grain method)
    Subcooled liquid VP: 3.6E-009 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):  632
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.33 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.277E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -10.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7862
   Biowin2 (Non-Linear Model)     :   0.6328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8016  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1866
   Biowin6 (MITI Non-Linear Model):   0.0419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2195
 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):  4.8E-007 Pa (3.6E-009 mm Hg)
  Log Koa (Koawin est  ): 12.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25 
       Octanol/air (Koa) model:  0.946 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.8920 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.530001 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.612 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.44
      Log Koc:  1.937 

 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 = 0.707 (BCF = 5.094)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.168E+009  hours   (9.032E+007 days)
    Half-Life from Model Lake : 2.365E+010  hours   (9.853E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.0026          0.746        1000       
   Water     25.1            360          1000       
   Soil      74.8            720          1000       
   Sediment  0.0749          3.24e+003    0          
     Persistence Time: 676 hr

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