ChemSpider 2D Image | clotiazepam | C16H15ClN2OS

clotiazepam

  • Molecular FormulaC16H15ClN2OS
  • Average mass318.821 Da
  • Monoisotopic mass318.059357 Da
  • ChemSpider ID2709

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251-627-3 [EINECS]
2H-Thieno[2,3-e]-1,4-diazepin-2-one, 5-(2-chlorophenyl)-7-ethyl-1,3-dihydro-1-methyl- [ACD/Index Name]
33671-46-4 [RN]
3496
5-(2-Chlorophenyl)-7-ethyl-1,3-dihydro-1-methyl-2H-thieno[2,3-e]-1,4-diazepin-2-one
5-(2-Chlorophenyl)-7-ethyl-1-methyl-1,3-dihydro-2H-thieno[2,3-e][1,4]diazepin-2-one [ACD/IUPAC Name]
5-(2-Chlorophényl)-7-éthyl-1-méthyl-1,3-dihydro-2H-thiéno[2,3-e][1,4]diazépin-2-one [French] [ACD/IUPAC Name]
5-(2-Chlorphenyl)-7-ethyl-1-methyl-1,3-dihydro-2H-thieno[2,3-e][1,4]diazepin-2-on [German] [ACD/IUPAC Name]
clotiazepam [Wiki] [INN] [JAN] [JP15]
clotiazepam [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0623332 [DBID]
D01328 [DBID]
DEA No. 2752 [DBID]
Y 6047 [DBID]
Y-6047 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2636 (estimated with error: 89) NIST Spectra mainlib_248214, replib_248201
      2513 (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: 33671464; 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
      2530 (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: 33671464; 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
      2540 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 5 min; Start time: 3 min; CAS no: 33671464; Active phase: Cross-Linked Methylsilicone; Carrier gas: He; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Maurer, H.; Pfleger, K., Identification and differentiation of benzodiazepines and their metabolites in urine by computerized gas chromatography-mass spectrometry, J. Chromatogr., 422, 1987, 85-101.) NIST Spectra nist ri
      2519 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column type: Packed; Start T: 210 C; CAS no: 33671464; Active phase: SE-30; Carrier gas: N2; Substrate: AW-DMCS; Data type: Kovats RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2520.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 210 C; End T: 285 C; CAS no: 33671464; Active phase: Ultra-2; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Gaillard, Y.; Gay-Montchamp, J.-P.; Ollagnier, M., Simultaneous screening and quantitation of alpidem, zolpidem, buspirone and benzodiazepines by dual-channel gas chromatography using electron-capture and nitrogen-phosphorus detection after solid-phase extraction, J. Chromatogr., 622, 1993, 197-208.) NIST Spectra nist ri
      2485 (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: 33671464; 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
    • Retention Index (Linear):

      2497 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Packed; Heat rate: 2 K/min; Start T: 80 C; End T: 220 C; CAS no: 33671464; Active phase: OV-1; Carrier gas: N2; Substrate: AW-DMCS; Data type: Linear RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 523.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.5±30.1 °C
Index of Refraction: 1.661
Molar Refractivity: 88.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 115.81
ACD/KOC (pH 5.5): 1044.11
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 115.89
ACD/KOC (pH 7.4): 1044.84
Polar Surface Area: 61 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 239.5±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) =  3.00
    Log Kow (Exper. database match) =  3.18
       Exper. Ref:  Maruyama,T et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-008  (Modified Grain method)
    MP  (exp database):  118-120 deg C
    Subcooled liquid VP: 2.3E-007 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):  18.31
       log Kow used: 3.18 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58785 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.323E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (exp database)
  Log Kaw used:  -6.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6782
   Biowin2 (Non-Linear Model)     :   0.4340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1590  (months      )
   Biowin4 (Primary Survey Model) :   3.3593  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0976
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0122
 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):  3.07E-005 Pa (2.3E-007 mm Hg)
  Log Koa (Koawin est  ): 10.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  0.00313 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.779 
       Mackay model           :  0.887 
       Octanol/air (Koa) model:  0.2 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2967 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.101 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.833 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.943E+004
      Log Koc:  4.288 

 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 = 1.749 (BCF = 56.05)
       log Kow used: 3.18 (expkow database)

 Volatilization from Water:
    Henry LC:  2.9E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.605E+005  hours   (1.502E+004 days)
    Half-Life from Model Lake : 3.933E+006  hours   (1.639E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.0212          8.2          1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.406           1.3e+004     0          
     Persistence Time: 2.56e+003 hr




                    

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