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ChemSpider 2D Image | Cinazepam | C19H14BrClN2O5

Cinazepam

  • Molecular FormulaC19H14BrClN2O5
  • Average mass465.682 Da
  • Monoisotopic mass463.977448 Da
  • ChemSpider ID546502

More details:






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

172986-25-3 [RN]
4-{[7-Brom-5-(2-chlorphenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]oxy}-4-oxobutansäure [German] [ACD/IUPAC Name]
4-{[7-Bromo-5-(2-chlorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]oxy}-4-oxobutanoic acid [ACD/IUPAC Name]
Acide 4-{[7-bromo-5-(2-chlorophényl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazépin-3-yl]oxy}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[7-bromo-5-(2-chlorophenyl)-2,3-dihydro-2-oxo-1H-1,4-benzodiazepin-3-yl] ester [ACD/Index Name]
Cinazepam
U4SS7UFXC7
4-((7-bromo-5-(2-chlorophenyl)-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)oxy)-4-oxobutanoic acid
4-([7-Bromo-5-(2-chlorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]oxy)-4-oxobutanoic acid
4-[[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxobutanoic acid
More...

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

BAS 00927755 [DBID]
ChemDiv2_000295 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 658.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.8±3.0 kJ/mol
Flash Point: 352.0±31.5 °C
Index of Refraction: 1.679
Molar Refractivity: 105.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 6.40
ACD/KOC (pH 5.5): 56.33
ACD/LogD (pH 7.4): -0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 59.7±7.0 dyne/cm
Molar Volume: 279.7±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-014  (Modified Grain method)
    Subcooled liquid VP: 1.31E-011 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):  0.3417
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.791 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Esters-acid
       Vinyl/Allyl Halides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.411E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -13.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7543
   Biowin2 (Non-Linear Model)     :   0.0661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4430  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8659  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2439
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0728
 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):  1.75E-009 Pa (1.31E-011 mm Hg)
  Log Koa (Koawin est  ): 17.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E+003 
       Octanol/air (Koa) model:  9.12E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.5878 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.357 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.288400 E-17 cm3/molecule-sec
      Half-Life =     3.974 Days (at 7E11 mol/cm3)
      Half-Life =     95.367 Hrs
   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    :  3215
      Log Koc:  3.507 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  9.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.36E+012  hours   (5.667E+010 days)
    Half-Life from Model Lake : 1.484E+013  hours   (6.182E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.000854        2.64         1000       
   Water     10.8            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.61            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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