ChemSpider 2D Image | 5H-BENZO[E]PYRIDO[3,2-B][1,4]DIAZEPIN-6(11H)-ONE | C12H9N3O

5H-BENZO[E]PYRIDO[3,2-B][1,4]DIAZEPIN-6(11H)-ONE

  • Molecular FormulaC12H9N3O
  • Average mass211.219 Da
  • Monoisotopic mass211.074554 Da
  • ChemSpider ID63356

More details:

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

1,5-Dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-on
1,5-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one
212-944-2 [EINECS]
5,11-Dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-on [German] [ACD/IUPAC Name]
5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one [ACD/IUPAC Name]
5,11-Dihydro-6H-pyrido[2,3-b][1,4]benzodiazépin-6-one [French] [ACD/IUPAC Name]
5,6-Dihydro-6-oxo-11H-pyrido-[2,3-b][1,4]benzodiazepine
5H-BENZO[E]PYRIDO[3,2-B][1,4]DIAZEPIN-6(11H)-ONE
6H-pyrido[2,3-b][1,4]benzodiazepin-6-one, 5,11-dihydro- [ACD/Index Name]
885-70-1 [RN]
More...

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

AIDS003213 [DBID]
AIDS-003213 [DBID]
CCRIS 4693 [DBID]
LS 75 [DBID]
ZINC00501571 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 335.6±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 156.7±22.1 °C
Index of Refraction: 1.627
Molar Refractivity: 58.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 25.49
ACD/KOC (pH 5.5): 342.01
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.57
ACD/KOC (pH 7.4): 383.33
Polar Surface Area: 54 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 165.6±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-008  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  19.79
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14713 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.249E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -13.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4688
   Biowin2 (Non-Linear Model)     :   0.3006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3291  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0767
   Biowin6 (MITI Non-Linear Model):   0.0284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0366
 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):  0.000236 Pa (1.77E-006 mm Hg)
  Log Koa (Koawin est  ): 15.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  1.5E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.315 
       Mackay model           :  0.504 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.1459 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.409 (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 = 1.262 (BCF = 18.3)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.992E+011  hours   (2.497E+010 days)
    Half-Life from Model Lake : 6.537E+012  hours   (2.724E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       1.87e-008       1.73         1000       
   Water     15.6            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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