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ChemSpider 2D Image | Medazepam | C16H15ClN2

Medazepam

  • Molecular FormulaC16H15ClN2
  • Average mass270.757 Da
  • Monoisotopic mass270.092377 Da
  • ChemSpider ID3901

More details:



Featured data source



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

1H-1,4-Benzodiazepine, 7-chloro-2,3-dihydro-1-methyl-5-phenyl- [ACD/Index Name]
220-782-9 [EINECS]
220-783-4 [EINECS]
2898-12-6 [RN]
7-Chlor-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin [German] [ACD/IUPAC Name]
7-Chloro-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine [ACD/IUPAC Name]
7-Chloro-1-méthyl-5-phényl-2,3-dihydro-1H-1,4-benzodiazépine [French] [ACD/IUPAC Name]
Ansilan [Trade name]
Diepin [Trade name]
Elbrus [Trade name]
More...

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

2517 [DBID]
P0J3387W3S [DBID]
. [DBID]
AIDS001619 [DBID]
AIDS-001619 [DBID]
BRN 0407983 [DBID]
D01292 [DBID]
DEA No. 2836 [DBID]
NCGC00164523-01 [DBID]
NSC169896 [DBID]
More...
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organochloride; Amine; Drug; Synthetic Compound Toxin, Toxin-Target Database T3D4648
  • Gas Chromatography
    • Retention Index (Kovats):

      2263 (estimated with error: 89) NIST Spectra mainlib_235666, replib_246581, replib_248425, replib_335529, replib_125767
      2272 (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: 2898126; 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., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 250 C; CAS no: 2898126; Active phase: SE-30; Data type: Kovats RI; Authors: Dimov, N.; Moskovkina, M., New aspects of quantitative structure-retention relationships in chromatography, J. Chromatogr., 552, 1991, 59-69.) NIST Spectra nist ri
      2287 (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: 2898126; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 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
      2235 (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: 2898126; 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
      2280 (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: 2898126; 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
      2275 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 250 C; CAS no: 2898126; Active phase: SPB-1; Carrier gas: He; Data type: Kovats RI; Authors: Lora-Tamayo, C.; Rams, M.A.; Chacon, J.M.R., Gas Chromatographic Data for 187 Nitrogen- or Phosphorus-Containing Drugs and Metabolites of Toxicological Interest Analysed on Methyl Silicone Capillary Columns, J. Chromatogr., 374, 1986, 73-85.) NIST Spectra nist ri
      2243 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 220 C; CAS no: 2898126; 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
      2285 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 250 C; CAS no: 2898126; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb G AW DMCS (80-100 mesh); Data type: Kovats RI; Authors: Schuetz, H.; Westenberger, V., Gas chromatographic data of 31 benzodiazepines and metabolites, J. Chromatogr., 169, 1979, 409-411.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2226 (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: 2898126; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 2898126; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2287 (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: 2898126; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Start T: 100 C; End T: 300 C; CAS no: 2898126; Active phase: BP-1; Data type: Normal alkane RI; Authors: MHA, Directorate of ForensicScience., Forensic Toxicology, 9999.) NIST Spectra nist ri
      2235.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.75 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 155 C; End T: 290 C; End time: 10 min; Start time: 4 min; CAS no: 2898126; Active phase: SPB-1; Carrier gas: He; Phase thickness: 10 um; Data type: Normal alkane RI; Authors: Coudore, F.; Alazard, J.-M.; Paire, M.; Andraud, G.; Lavarenne, J., Rapid toxicological screening of barbiturates in plasma by wide-bore capillary gas chromatography and nitrogen-phosphorus detection, J. Anal. Toxicol., 17, 1993, 109-113.) NIST Spectra nist ri
      2270 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 4 K/min; Start T: 200 C; End T: 285 C; End time: 10 min; Start time: 2 min; CAS no: 2898126; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb W(100-120 mesh); Data type: Normal alkane RI; Authors: Chiarotti, M.; de Giovanni, N.; Fiori, A., Analysis of Benzodiazepines. I. Chromatographic Identification, J. Chromatogr., 358, 1986, 169-178.) NIST Spectra nist ri
      2240 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 30 K/min; Start T: 50 C; End T: 260 C; CAS no: 2898126; Active phase: SE-30; Carrier gas: He; Data type: Normal alkane RI; Authors: Joyce, J.R.; Bal, T.S.; Ardrey, R.E.; Stevens, H.M.; Moffat, A.C., The decomposition of benzodiazepines during analysis by capillary gas chromatography/mass spectrometry, Biomed. Mass Spectrom., 11(6), 1984, 284-289.) NIST Spectra nist ri
      2285 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 2898126; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2232.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 220 C; End T: 270 C; CAS no: 2898126; Active phase: OV-101; Substrate: Chromosorb (100-120 mesh); Data type: Normal alkane RI; Authors: Cailleux, A.; Turcant, A.; Premel-Cabic, A.; Allain, P., Identification and Quantitation of Neutral and Basic Drugs in Blood By Gas Chromatography and Mass Spectrometry, J. Chromatogr. Sci., 19, 1981, 163-176.) NIST Spectra nist ri
      2233.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 110 C; End T: 290 C; End time: 6.5 min; Start time: 1 min; CAS no: 2898126; Active phase: Ultra-2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Watts, V.W.; Simonick, T.F., A retention index library for commonly encountered drugs and metabolites using tri-n-alkylamines as reference compounds, nitrogen-phosphorus detectors, and dual capillary chromatography, J. Anal. Toxicol., 11, 1987, 210-214.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 404.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 198.4±28.7 °C
Index of Refraction: 1.618
Molar Refractivity: 80.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 165.06
ACD/KOC (pH 5.5): 965.74
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 515.91
ACD/KOC (pH 7.4): 3018.53
Polar Surface Area: 16 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 42.3±7.0 dyne/cm
Molar Volume: 228.6±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) =  4.43
    Log Kow (Exper. database match) =  4.41
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-006  (Modified Grain method)
    Subcooled liquid VP: 3.1E-005 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):  3.099
       log Kow used: 4.41 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38689 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.449E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (exp database)
  Log Kaw used:  -5.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3591
   Biowin2 (Non-Linear Model)     :   0.0364
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1614  (months      )
   Biowin4 (Primary Survey Model) :   3.0086  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0664
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5059
 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):  0.00413 Pa (3.1E-005 mm Hg)
  Log Koa (Koawin est  ): 9.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000726 
       Octanol/air (Koa) model:  0.000942 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0255 
       Mackay model           :  0.0549 
       Octanol/air (Koa) model:  0.0701 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.7268 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0402 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.3E+004
      Log Koc:  4.519 

 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 = 2.696 (BCF = 496.2)
       log Kow used: 4.41 (expkow database)

 Volatilization from Water:
    Henry LC:  1.64E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5876  hours   (244.8 days)
    Half-Life from Model Lake : 6.424E+004  hours   (2677 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.084           3.73         1000       
   Water     11.7            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  9.38            1.3e+004     0          
     Persistence Time: 1.87e+003 hr




                    

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