ChemSpider 2D Image | 11-Ethyl-6-methyl-9-nitro-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-5-one | C15H14N4O3

11-Ethyl-6-methyl-9-nitro-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-5-one

  • Molecular FormulaC15H14N4O3
  • Average mass298.297 Da
  • Monoisotopic mass298.106598 Da
  • ChemSpider ID394224

More details:

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

11-Ethyl-6-methyl-9-nitro-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-5-on [German] [ACD/IUPAC Name]
11-Ethyl-6-methyl-9-nitro-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-5-one [ACD/IUPAC Name]
11-Éthyl-6-méthyl-9-nitro-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazépin-5-one [French] [ACD/IUPAC Name]
5H-Pyrido[2,3-b][1,5]benzodiazepin-5-one, 11-ethyl-6,11-dihydro-6-methyl-9-nitro- [ACD/Index Name]
6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NITRO-5H-PYRIDO[2,3-B][1,5]BENZODIAZEPIN-5-ONE
1051U91
1051u91 (Ree Remakr 5)
132687-06-0 [RN]
2-ethyl-10-methyl-14-nitro-2,4,10-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one
BI-RG-587 analog
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS003143 [DBID]
AIDS-003143 [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: 533.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 276.3±30.1 °C
Index of Refraction: 1.627
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.79
ACD/KOC (pH 5.5): 261.18
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 17.01
ACD/KOC (pH 7.4): 264.57
Polar Surface Area: 82 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 225.1±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-009  (Modified Grain method)
    Subcooled liquid VP: 1.69E-007 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):  0.9484
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  448.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.055E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -12.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1508
   Biowin2 (Non-Linear Model)     :   0.0074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8472  (months      )
   Biowin4 (Primary Survey Model) :   3.2077  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2551
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0854
 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):  2.25E-005 Pa (1.69E-007 mm Hg)
  Log Koa (Koawin est  ): 15.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.133 
       Octanol/air (Koa) model:  2.27E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.828 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.4612 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.871 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2350
      Log Koc:  3.371 

 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 = 1.664 (BCF = 46.15)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.251E+011  hours   (1.355E+010 days)
    Half-Life from Model Lake : 3.547E+012  hours   (1.478E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       1.23e-007       6.19         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.308           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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