ChemSpider 2D Image | 5H-Dibenzo[b,e][1,4]diazepin-11(10H)-one | C13H10N2O

5H-Dibenzo[b,e][1,4]diazepin-11(10H)-one

  • Molecular FormulaC13H10N2O
  • Average mass210.231 Da
  • Monoisotopic mass210.079315 Da
  • ChemSpider ID174318

More details:

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

11H-Dibenzo[b,e][1,4]diazepin-11-one, 5,10-dihydro- [ACD/Index Name]
5,10-Dihydro-11H-dibenzo[b,e][1,4]diazepin-11-on [German] [ACD/IUPAC Name]
5,10-Dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one [ACD/IUPAC Name]
5,10-Dihydro-11H-dibenzo[b,e][1,4]diazépin-11-one [French] [ACD/IUPAC Name]
5,11,-Dihydro-10H-dibenz[b,e] [1,4] diazepine-11-one
5814-41-5 [RN]
5H-Dibenzo[b,e][1,4]diazepin-11(10H)-one
MFCD00207517 [MDL number]
[5814-41-5] [RN]
11H-Dibenzo(b,e)(1,4)diazepin-11-one, 5,10-dihydro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0173563 [DBID]
ZINC03126818 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 312.2±12.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.3±3.0 kJ/mol
    Flash Point: 126.0±19.7 °C
    Index of Refraction: 1.621
    Molar Refractivity: 60.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 66.66
    ACD/KOC (pH 5.5): 703.32
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 66.66
    ACD/KOC (pH 7.4): 703.31
    Polar Surface Area: 41 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 172.4±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.47E-008  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  20.61
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.684E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -10.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6239
   Biowin2 (Non-Linear Model)     :   0.6916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5454  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1214
   Biowin6 (MITI Non-Linear Model):   0.0510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7730
 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):  0.00032 Pa (2.4E-006 mm Hg)
  Log Koa (Koawin est  ): 12.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00937 
       Octanol/air (Koa) model:  1.88 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.253 
       Mackay model           :  0.429 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.341 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  656
      Log Koc:  2.817 

 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 = 1.251 (BCF = 17.84)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.86E+008  hours   (3.275E+007 days)
    Half-Life from Model Lake : 8.575E+009  hours   (3.573E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       1.28e-005       1.28         1000       
   Water     15.8            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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