ChemSpider 2D Image | Lormetazepam | C16H12Cl2N2O2

Lormetazepam

  • Molecular FormulaC16H12Cl2N2O2
  • Average mass335.185 Da
  • Monoisotopic mass334.027588 Da
  • ChemSpider ID12750

More details:



Featured data source



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

212-700-5 [EINECS]
2H-1,4-Benzodiazepin-2-one, 7-chloro-5-(2-chlorophenyl)-1,3-dihydro-3-hydroxy-1-methyl- [ACD/Index Name]
4339
7-Chlor-5-(2-chlorphenyl)-3-hydroxy-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
7-Chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
7-Chloro-5-(2-chlorophényl)-3-hydroxy-1-méthyl-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
848-75-9 [RN]
GU56C842ZA
Loramet [Trade name]
Lormetazepam [INN] [JAN] [USAN] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0759821 [DBID]
D01657 [DBID]
DEA No. 2774 [DBID]
nchembio747-comp36 [DBID]
WY 4082 [DBID]
WY-4082 [DBID]
ZK-65997 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white solid LGC Standards LGCFOR0072.00
    • Chemical Class:

      A 1,4-benzodiazepinone compound having a methyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-chlorophenyl group at the 5-position and a chloro substituent at the 7-posit ion. ChEBI CHEBI:52993
  • Gas Chromatography
    • Retention Index (Kovats):

      2838 (estimated with error: 89) NIST Spectra mainlib_246967, replib_125751, replib_248911, replib_379237
      2674 (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: 848759; 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: 848759; 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
      2703 (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: 848759; 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
    • Retention Index (Normal Alkane):

      2674 (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: 848759; 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
      2703 (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: 848759; 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: 848759; Active phase: BP-1; Data type: Normal alkane RI; Authors: MHA, Directorate of ForensicScience., Forensic Toxicology, 9999.) NIST Spectra nist ri
      2717 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.75 mm; Column length: 30 m; Column type: Capillary; Start T: 220 C; CAS no: 848759; Active phase: SPB-5; 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
      2753 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.4 mm; Column length: 25 m; Column type: Capillary; Description: 100C =>quickly=>220C(1min) =>7C/min =>270C (15min); CAS no: 848759; Active phase: SE-54; Carrier gas: H2; 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

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

Density: 1.4±0.1 g/cm3
Boiling Point: 575.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 302.1±30.1 °C
Index of Refraction: 1.665
Molar Refractivity: 86.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.64
ACD/KOC (pH 5.5): 593.92
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.64
ACD/KOC (pH 7.4): 593.90
Polar Surface Area: 53 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 232.5±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-012  (Modified Grain method)
    MP  (exp database):  206 deg C
    Subcooled liquid VP: 3.94E-010 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):  93.84
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.247E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -6.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5920
   Biowin2 (Non-Linear Model)     :   0.1221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1510  (months      )
   Biowin4 (Primary Survey Model) :   3.3683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0854
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1117
 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):  5.25E-008 Pa (3.94E-010 mm Hg)
  Log Koa (Koawin est  ): 8.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.1 
       Octanol/air (Koa) model:  0.000121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7847 E-12 cm3/molecule-sec
      Half-Life =     0.908 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.891 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  927.6
      Log Koc:  2.967 

 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 = 1.021 (BCF = 10.49)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.276E+005  hours   (5317 days)
    Half-Life from Model Lake : 1.392E+006  hours   (5.801E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.296           21.8         1000       
   Water     21.5            1.44e+003    1000       
   Soil      78.1            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 1.59e+003 hr




                    

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