ChemSpider 2D Image | Oxazolam | C18H17ClN2O2

Oxazolam

  • Molecular FormulaC18H17ClN2O2
  • Average mass328.793 Da
  • Monoisotopic mass328.097870 Da
  • ChemSpider ID4456

More details:

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

10-Chlor-2-methyl-11b-phenyl-2,3,7,11b-tetrahydro[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6(5H)-on [German] [ACD/IUPAC Name]
10-Chloro-2,3,5,6,7,11b-hexahydro-2-methyl-11b-phenylbenzo[6,7]-1,4-diazepino[5,4-b]oxazol-6-one
10-chloro-2,3,7,11b-tetrahydro-2-methyl-11b-phenyloxazolo(3,2-d)(1,4)benzodiazepin-6(5h)-one
10-Chloro-2,3,7,11b-tetrahydro-2-methyl-11b-phenyloxazolo[3,2-d][1,4]benzodiazepin-6(5H)-one
10-Chloro-2-methyl-11b-phenyl-2,3,7,11b-tetrahydro[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6(5H)-one [ACD/IUPAC Name]
10-Chloro-2-méthyl-11b-phényl-2,3,7,11b-tétrahydro[1,3]oxazolo[3,2-d][1,4]benzodiazépin-6(5H)-one [French] [ACD/IUPAC Name]
24143-17-7 [RN]
246-032-0 [EINECS]
oxazolam [Spanish] [INN]
oxazolam [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3013 [DBID]
D01278 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      2641 (estimated with error: 89) NIST Spectra mainlib_335144, replib_162096, replib_125780, replib_248905, replib_312972
      2564 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 250 C; CAS no: 24143177; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Weston, S.I.; Japp, M.; Partridge, J.; Osselton, M.D., Collection of analytical data for benzodiazepines and benzophenones. Appendix, J. Chromatogr., 538, 1991, 277-284.) NIST Spectra nist ri
      2569 (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: 24143177; Active phase: DB-1; Carrier gas: N2; Phase thickness: 1.5 um; Data type: Kovats RI; Authors: Weston, S.I.; Japp, M.; Partridge, J.; Osselton, M.D., Collection of analytical data for benzodiazepines and benzophenones. Appendix, J. Chromatogr., 538, 1991, 277-284.) NIST Spectra nist ri
      2586 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 250 C; CAS no: 24143177; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Weston, S.I.; Japp, M.; Partridge, J.; Osselton, M.D., Collection of analytical data for benzodiazepines and benzophenones. Appendix, J. Chromatogr., 538, 1991, 277-284.) NIST Spectra nist ri
      2596 (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: 24143177; Active phase: DB-1; Carrier gas: N2; Phase thickness: 1.5 um; Data type: Kovats RI; Authors: Weston, S.I.; Japp, M.; Partridge, J.; Osselton, M.D., Collection of analytical data for benzodiazepines and benzophenones. Appendix, J. Chromatogr., 538, 1991, 277-284.) NIST Spectra nist ri
      2590 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 24143177; Active phase: OV-1; Data type: Kovats RI; Authors: Schutz, H., Modern screening strategies in analytical toxicology with special regard to new benzodiazepines, Z. Rechtsmed., 100, 1988, 19-37.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 495.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 253.7±28.7 °C
Index of Refraction: 1.668
Molar Refractivity: 89.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 140.54
ACD/KOC (pH 5.5): 1199.23
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 140.66
ACD/KOC (pH 7.4): 1200.27
Polar Surface Area: 42 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 60.5±5.0 dyne/cm
Molar Volume: 239.7±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.65E-010  (Modified Grain method)
    Subcooled liquid VP: 6.3E-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):  16.99
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2195.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.948E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -10.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0813
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7916  (months      )
   Biowin4 (Primary Survey Model) :   3.0319  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0421
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1725
 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):  8.4E-006 Pa (6.3E-008 mm Hg)
  Log Koa (Koawin est  ): 13.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.357 
       Octanol/air (Koa) model:  6.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.1440 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.115 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5395
      Log Koc:  3.732 

 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 = 1.724 (BCF = 53.03)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.583E+008  hours   (3.16E+007 days)
    Half-Life from Model Lake : 8.273E+009  hours   (3.447E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.00014         2.18         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.363           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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