ChemSpider 2D Image | Gidazepam | C17H15BrN4O2

Gidazepam

  • Molecular FormulaC17H15BrN4O2
  • Average mass387.231 Da
  • Monoisotopic mass386.037842 Da
  • ChemSpider ID108764

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

129186-29-4 [RN]
1H-1,4-Benzodiazepine-1-acetic acid, 7-bromo-2,3-dihydro-2-oxo-5-phenyl-, hydrazide [ACD/Index Name]
2-(7-Brom-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-1-yl)acetohydrazid [German] [ACD/IUPAC Name]
2-(7-Bromo-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-1-yl)acetohydrazide [ACD/IUPAC Name]
2-(7-Bromo-2-oxo-5-phényl-2,3-dihydro-1H-1,4-benzodiazépin-1-yl)acétohydrazide [French] [ACD/IUPAC Name]
Gidazepam [Wiki]
XMJ87I93Y9
(1-hydrazinocarbonyl)-7-bromo-5-phenyl-1,2-dihydro-3H-1,4-benzodiazepine-2-one
(7-Bromo-2-oxo-5-phenyl-2,3-dihydro-benzo[e][1,4]diazepin-1-yl)-acetic acid hydrazide
1H-1,4-Benzodiazepine-1-aceticacid, 7-bromo-2,3-dihydro-2-oxo-5-phenyl-, hydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_027291 [DBID]
ZINC01544309 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 675.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.2±3.0 kJ/mol
    Flash Point: 362.4±31.5 °C
    Index of Refraction: 1.699
    Molar Refractivity: 94.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.29
    ACD/LogD (pH 5.5): 1.29
    ACD/BCF (pH 5.5): 5.63
    ACD/KOC (pH 5.5): 119.70
    ACD/LogD (pH 7.4): 1.29
    ACD/BCF (pH 7.4): 5.65
    ACD/KOC (pH 7.4): 120.23
    Polar Surface Area: 88 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 60.2±7.0 dyne/cm
    Molar Volume: 244.8±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) =  1.29
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  584.93  (Adapted Stein & Brown method)
        Melting Pt (deg C):  252.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.11E-013  (Modified Grain method)
        Subcooled liquid VP: 1.82E-010 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):  292
           log Kow used: 1.29 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  12113 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.93E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.066E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.29  (KowWin est)
      Log Kaw used:  -11.794  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.084
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7911
       Biowin2 (Non-Linear Model)     :   0.5799
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1752  (months      )
       Biowin4 (Primary Survey Model) :   3.3459  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3846
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3711
     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):  2.43E-008 Pa (1.82E-010 mm Hg)
      Log Koa (Koawin est  ): 13.084
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  124 
           Octanol/air (Koa) model:  2.98 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.996 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  17.6376 E-12 cm3/molecule-sec
          Half-Life =     0.606 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     7.277 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.845E+004
          Log Koc:  4.266 
    
     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 = 0.291 (BCF = 1.956)
           log Kow used: 1.29 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.93E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.932E+010  hours   (1.222E+009 days)
        Half-Life from Model Lake : 3.198E+011  hours   (1.333E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.92  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.83  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       0.0032          14.6         1000       
       Water     38.9            1.44e+003    1000       
       Soil      61              2.88e+003    1000       
       Sediment  0.0904          1.3e+004     0          
         Persistence Time: 1.38e+003 hr
    
    
    
    
                        

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