ChemSpider 2D Image | tert-butyl 5-methyl-6-oxo-8-(pyrrolidin-1-yl)-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate | C21H26N4O3

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

  • Molecular FormulaC21H26N4O3
  • Average mass382.456 Da
  • Monoisotopic mass382.200500 Da
  • ChemSpider ID8723328

More details:

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

2-Methyl-2-propanyl 5-methyl-6-oxo-8-(1-pyrrolidinyl)-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-5-methyl-6-oxo-8-(1-pyrrolidinyl)-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, 5,6-dihydro-5-methyl-6-oxo-8-(1-pyrrolidinyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
5-Méthyl-6-oxo-8-(1-pyrrolidinyl)-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazépine-3-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-butyl 5-methyl-6-oxo-8-(pyrrolidin-1-yl)-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
5-Methyl-6-oxo-8-pyrrolidin-1-yl-5,6-dihydro-4H-2,5,10b-triaza-benzo[e]azulene-3-carboxylic acid tert-butyl ester
CHEMBL131977

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

Density: 1.3±0.1 g/cm3
Boiling Point: 610.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 322.8±31.5 °C
Index of Refraction: 1.641
Molar Refractivity: 106.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.65
ACD/KOC (pH 5.5): 298.89
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 21.88
ACD/KOC (pH 7.4): 316.80
Polar Surface Area: 68 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 296.5±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-011  (Modified Grain method)
    Subcooled liquid VP: 8.89E-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):  13.39
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.638E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5606
   Biowin2 (Non-Linear Model)     :   0.5993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9731  (months      )
   Biowin4 (Primary Survey Model) :   3.2889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1648
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1342
 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):  1.19E-006 Pa (8.89E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.7804 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.012 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6217
      Log Koc:  3.794 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.456E-004  L/mol-sec
  Kb Half-Life at pH 8:      29.457  years  
  Kb Half-Life at pH 7:     294.572  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.525 (BCF = 33.47)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  4.34E+008  hours   (1.808E+007 days)
    Half-Life from Model Lake : 4.734E+009  hours   (1.973E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.00193         1.87         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.223           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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