ChemSpider 2D Image | 6,11-Dihydro-5H-pyrido(2,3-b)(1,5)benzodiazepin-5-one | C12H9N3O

6,11-Dihydro-5H-pyrido(2,3-b)(1,5)benzodiazepin-5-one

  • Molecular FormulaC12H9N3O
  • Average mass211.219 Da
  • Monoisotopic mass211.074554 Da
  • ChemSpider ID399188

More details:

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

10189-78-3 [RN]
5H-Pyrido(2,3-b)(1,5)benzodiazepin-5-one, 6,11-dihydro-
5H-pyrido[2,3-b][1,5]benzodiazepin-5-one, 6,11-dihydro- [ACD/Index Name]
6,11-Dihydro-5H-benzo[b]pyrido[2,3-e][1,4]diazepin-5-one
6,11-Dihydro-5H-pyrido(2,3-b)(1,5)benzodiazepin-5-one
6,11-Dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-5-on [German] [ACD/IUPAC Name]
6,11-Dihydro-5H-pyrido[2,3-b][1,5]benzodiazépin-5-one [French] [ACD/IUPAC Name]
[10189-78-3] [RN]
2,4,10-triazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
2,4,10-Triazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS003102 [DBID]
AIDS-003102 [DBID]
AO-095/42800781 [DBID]
CCRIS 4693 [DBID]
MLS000537582 [DBID]
SMR000161257 [DBID]
ZINC00382835 [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: 1.99
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 29.66
    ACD/KOC (pH 5.5): 391.62
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 30.26
    ACD/KOC (pH 7.4): 399.54
    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) =  1.99

 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):  59.63
       log Kow used: 1.99 (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]:  2.074E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -13.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.226
      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  ): 15.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  413 
   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 = 102.0168 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.258 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 = 0.831 (BCF = 6.77)
       log Kow used: 1.99 (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:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       2.2e-008        2.52         1000       
   Water     23.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

    Click to predict properties on the Chemicalize site


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