ChemSpider 2D Image | ketazolam | C20H17ClN2O3

ketazolam

  • Molecular FormulaC20H17ClN2O3
  • Average mass368.814 Da
  • Monoisotopic mass368.092773 Da
  • ChemSpider ID31110

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11-Chlor-2,8-dimethyl-12b-phenyl-8,12b-dihydro-4H-[1,3]oxazino[3,2-d][1,4]benzodiazepin-4,7(6H)-dion [German] [ACD/IUPAC Name]
11-Chloro-2,8-dimethyl-12b-phenyl-8,12b-dihydro-4H-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7(6H)-dione [ACD/IUPAC Name]
11-Chloro-2,8-diméthyl-12b-phényl-8,12b-dihydro-4H-[1,3]oxazino[3,2-d][1,4]benzodiazépine-4,7(6H)-dione [French] [ACD/IUPAC Name]
11-Chloro-8,12b-dihydro-2,8-dimethyl-12b-phenyl-4H-[1,3]oxazino[3,2d][1,4]benzodiazepine-4,7(6H)-dione
248-346-3 [EINECS]
27223-35-4 [RN]
3107
4H-[1,3]Oxazino[3,2-d][1,4]benzodiazepine-4,7(6H)-dione, 11-chloro-8,12b-dihydro-2,8-dimethyl-12b-phenyl- [ACD/Index Name]
Anseren
ketazolam [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

92A214MD7Y [DBID]
UNII:92A214MD7Y [DBID]
DEA No. 2772 [DBID]
NSC 338158 [DBID]
NSC338158 [DBID]
U 28774 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      3136 (estimated with error: 89) NIST Spectra mainlib_222976, replib_120262
      2453 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Start T: 250 C; CAS no: 27223354; Active phase: DB-1; Carrier gas: N2; Phase thickness: 1.5 um; Data type: Kovats RI; Authors: Japp, M.; Garthwaite, K.; Geeson, A.V.; Osselton, M.D., Collection of Analytical Data for Benzodiazepines and Benzophenones, J. Chromatogr., 439, 1988, 317-339.) NIST Spectra nist ri
      2470 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 250 C; CAS no: 27223354; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Schutz, H., Benzodiazepines, Springer-Verlag, New York, 1982, 438.) NIST Spectra nist ri
      2510 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 280 C; CAS no: 27223354; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Schutz, H., Benzodiazepines, Springer-Verlag, New York, 1982, 438.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2425 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; End T: 300 C; CAS no: 27223354; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb G AW DMCS (80-100 mesh); Data type: Normal alkane RI; Authors: MHA, Directorate of ForensicScience., Forensic Toxicology, 9999.) NIST Spectra nist ri
      2475 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Start T: 100 C; End T: 300 C; CAS no: 27223354; Active phase: BP-1; Data type: Normal alkane RI; Authors: MHA, Directorate of ForensicScience., Forensic Toxicology, 9999.) NIST Spectra nist ri
      2477 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 150 C; End T: 260 C; Start time: 1 min; CAS no: 27223354; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zamechnik, J.; Ethier, J.-C.; Neville, G.A., Benzodiazepines- an extensive collection of mass spectra, J. Can. Soc. Forensic Sci., 22(3), 1989, 233-259.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 645.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 343.9±31.5 °C
Index of Refraction: 1.683
Molar Refractivity: 98.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.52
ACD/KOC (pH 5.5): 576.67
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.52
ACD/KOC (pH 7.4): 576.67
Polar Surface Area: 50 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 64.5±5.0 dyne/cm
Molar Volume: 260.3±5.0 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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-011  (Modified Grain method)
    Subcooled liquid VP: 2.76E-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):  46.78
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  611.27 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.753E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -8.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4777
   Biowin2 (Non-Linear Model)     :   0.1138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9037  (months      )
   Biowin4 (Primary Survey Model) :   3.4676  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0247
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7380
 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):  3.68E-007 Pa (2.76E-009 mm Hg)
  Log Koa (Koawin est  ): 11.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15 
       Octanol/air (Koa) model:  0.0501 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.8 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.9137 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.886 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.978330 E-17 cm3/molecule-sec
      Half-Life =     0.192 Days (at 7E11 mol/cm3)
      Half-Life =      4.601 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4288
      Log Koc:  3.632 

 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 = 1.110 (BCF = 12.89)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.196E+007  hours   (1.748E+006 days)
    Half-Life from Model Lake : 4.577E+008  hours   (1.907E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.0282          1.28         1000       
   Water     20.4            1.44e+003    1000       
   Soil      79.5            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 1.54e+003 hr




                    

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