ChemSpider 2D Image | Sarmazenil | C15H14ClN3O3

Sarmazenil

  • Molecular FormulaC15H14ClN3O3
  • Average mass319.743 Da
  • Monoisotopic mass319.072357 Da
  • ChemSpider ID64366

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

4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid, 7-chloro-5,6-dihydro-5-methyl-6-oxo-, ethyl ester [ACD/Index Name]
78771-13-8 [RN]
7-Chloro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic Acid Ethyl Ester
7-Chloro-5-méthyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazépine-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 7-Chloro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo-[1,5-a][1,4]benzodiazepine-3-carboxylate
Ethyl 7-chloro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate [ACD/IUPAC Name]
Ethyl-7-chlor-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepin-3-carboxylat [German] [ACD/IUPAC Name]
Sarmazenil [INN] [Wiki]
Sarmazenil [INN]
Sarmazenilum [Latin]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6283 [DBID]
F84AE7X24P [DBID]
UNII:F84AE7X24P [DBID]
UNII-F84AE7X24P [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 554.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 288.9±30.1 °C
    Index of Refraction: 1.658
    Molar Refractivity: 82.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.72
    ACD/LogD (pH 5.5): 1.87
    ACD/BCF (pH 5.5): 15.47
    ACD/KOC (pH 5.5): 247.25
    ACD/LogD (pH 7.4): 1.87
    ACD/BCF (pH 7.4): 15.48
    ACD/KOC (pH 7.4): 247.26
    Polar Surface Area: 64 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 52.5±7.0 dyne/cm
    Molar Volume: 223.5±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) =  1.47
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  505.91  (Adapted Stein & Brown method)
        Melting Pt (deg C):  215.36  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.82E-010  (Modified Grain method)
        Subcooled liquid VP: 1.95E-008 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):  40.31
           log Kow used: 1.47 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  432.38 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.28E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.900E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.47  (KowWin est)
      Log Kaw used:  -14.590  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.060
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7972
       Biowin2 (Non-Linear Model)     :   0.9617
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3720  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6555  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2648
       Biowin6 (MITI Non-Linear Model):   0.0591
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4844
     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):  2.6E-006 Pa (1.95E-008 mm Hg)
      Log Koa (Koawin est  ): 16.060
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.15 
           Octanol/air (Koa) model:  2.82E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.977 
           Mackay model           :  0.989 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  37.3991 E-12 cm3/molecule-sec
          Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.432 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  320.6
          Log Koc:  2.506 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
      Kb Half-Life at pH 8:     212.462  days   
      Kb Half-Life at pH 7:       5.817  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.434 (BCF = 2.716)
           log Kow used: 1.47 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.28E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.667E+013  hours   (6.946E+011 days)
        Half-Life from Model Lake : 1.819E+014  hours   (7.578E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.96  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.87  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       4.78e-008       6.86         1000       
       Water     33.5            900          1000       
       Soil      66.5            1.8e+003     1000       
       Sediment  0.0832          8.1e+003     0          
         Persistence Time: 1.18e+003 hr
    
    
    
    
                        

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