ChemSpider 2D Image | tert-butyl 8-(dimethylamino)-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate | C19H24N4O3

tert-butyl 8-(dimethylamino)-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

  • Molecular FormulaC19H24N4O3
  • Average mass356.419 Da
  • Monoisotopic mass356.184845 Da
  • ChemSpider ID8983497

More details:






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

2-Methyl-2-propanyl 8-(dimethylamino)-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-8-(dimethylamino)-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepin-3-carboxylat [German] [ACD/IUPAC Name]
4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid, 8-(dimethylamino)-5,6-dihydro-5-methyl-6-oxo-, 1,1-dimethylethyl ester [ACD/Index Name]
8-(Diméthylamino)-5-méthyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazépine-3-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-butyl 8-(dimethylamino)-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
8-Dimethylamino-5-methyl-6-oxo-5,6-dihydro-4H-2,5,10b-triaza-benzo[e]azulene-3-carboxylic acid tert-butyl ester
CHEMBL339165

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 568.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 297.4±30.1 °C
Index of Refraction: 1.602
Molar Refractivity: 99.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.29
ACD/KOC (pH 5.5): 245.07
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.32
ACD/KOC (pH 7.4): 245.47
Polar Surface Area: 68 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 43.1±7.0 dyne/cm
Molar Volume: 291.1±7.0 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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-011  (Modified Grain method)
    Subcooled liquid VP: 3.9E-009 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):  10.97
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1319.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.099E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -16.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5730
   Biowin2 (Non-Linear Model)     :   0.6840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0306  (months      )
   Biowin4 (Primary Survey Model) :   3.3264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0846
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8355
 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):  5.2E-007 Pa (3.9E-009 mm Hg)
  Log Koa (Koawin est  ): 17.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.77 
       Octanol/air (Koa) model:  1.91E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.7631 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  199.3
      Log Koc:  2.299 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.440E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.525  years  
  Kb Half-Life at pH 7:      15.247  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.745 (BCF = 5.561)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.644E+014  hours   (1.935E+013 days)
    Half-Life from Model Lake : 5.067E+015  hours   (2.111E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       6.26e-009       1.48         1000       
   Water     25.8            1.44e+003    1000       
   Soil      74.1            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.78e+003 hr




                    

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