ChemSpider 2D Image | Carbamazepine 10,11-epoxide | C15H12N2O2

Carbamazepine 10,11-epoxide

  • Molecular FormulaC15H12N2O2
  • Average mass252.268 Da
  • Monoisotopic mass252.089874 Da
  • ChemSpider ID2458

More details:






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

1a,10b-Dihydro-6H-dibenzo(b,f)oxireno[d]azepine-6-carboxamide
1a,10b-Dihydro-6H-dibenzo[b,f]oxireno[d]azepin-6-carboxamid [German] [ACD/IUPAC Name]
1A,10B-DIHYDRO-6H-DIBENZO[B,F]OXIRENO[D]AZEPINE-6-CARBOXAMIDE [ACD/IUPAC Name]
1a,10b-Dihydro-6H-dibenzo[b,f]oxiréno[d]azépine-6-carboxamide [French] [ACD/IUPAC Name]
200-659-6 [EINECS]
36507-30-9 [RN]
3-oxa-11-azatetracyclo[10.4.0.0²,?.0?,¹?]hexadeca-1(16),5,7,9,12,14-hexaene-11-carboxamide
6H-Dibenz[b,f]oxireno[d]azepine-6-carboxamide, 1a,10b-dihydro- [ACD/Index Name]
Carbamazepine 10,11-epoxide
Carbamazepine-10,11-epoxide
More...

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

QC9505F279 [DBID]
UNII:QC9505F279 [DBID]
1219988 [DBID]
BRN 1219988 [DBID]
C07496 [DBID]
C4206_SIGMA [DBID]
UNII-QC9505F279 [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: 390.2±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 189.8±30.7 °C
    Index of Refraction: 1.687
    Molar Refractivity: 69.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.26
    ACD/LogD (pH 5.5): 1.31
    ACD/BCF (pH 5.5): 5.86
    ACD/KOC (pH 5.5): 123.46
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 5.86
    ACD/KOC (pH 7.4): 123.46
    Polar Surface Area: 59 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 61.4±3.0 dyne/cm
    Molar Volume: 183.1±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) =  0.95
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  419.72  (Adapted Stein & Brown method)
        Melting Pt (deg C):  175.10  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.62E-008  (Modified Grain method)
        Subcooled liquid VP: 2.74E-006 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):  276.8
           log Kow used: 0.95 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  287.85 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Epoxides
           Neutral Organics
           Ureas(substituted)
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.84E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.138E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.95  (KowWin est)
      Log Kaw used:  -10.553  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.503
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2801
       Biowin2 (Non-Linear Model)     :   0.0179
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6330  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4740  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0093
       Biowin6 (MITI Non-Linear Model):   0.0330
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1184
     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):  0.000365 Pa (2.74E-006 mm Hg)
      Log Koa (Koawin est  ): 11.503
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00821 
           Octanol/air (Koa) model:  0.0782 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.229 
           Mackay model           :  0.396 
           Octanol/air (Koa) model:  0.862 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  31.4656 E-12 cm3/molecule-sec
          Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.079 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.313 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  388.5
          Log Koc:  2.589 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Ka (acid-catalyzed) at 25 deg C :  8.574E+002  L/mol-sec
      Ka Half-Life at pH 7:       2.245  hours  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.95 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.36E+009  hours   (5.665E+007 days)
        Half-Life from Model Lake : 1.483E+010  hours   (6.18E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.88  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  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       1.24e-005       8.16         1000       
       Water     41.2            900          1000       
       Soil      58.7            1.8e+003     1000       
       Sediment  0.0861          8.1e+003     0          
         Persistence Time: 1.05e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement