ChemSpider 2D Image | metaclazepam | C18H18BrClN2O

metaclazepam

  • Molecular FormulaC18H18BrClN2O
  • Average mass393.705 Da
  • Monoisotopic mass392.029083 Da
  • ChemSpider ID64398

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1H-1,4-Benzodiazepine, 7-bromo-5-(2-chlorophenyl)-2,3-dihydro-2-(methoxymethyl)-1-methyl- [ACD/Index Name]
263-234-4 [EINECS]
4495
61802-93-5 [RN]
7-Brom-5-(2-chlorphenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin [German] [ACD/IUPAC Name]
7-Bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepine [ACD/IUPAC Name]
7-Bromo-5-(2-chlorophényl)-2-(méthoxyméthyl)-1-méthyl-2,3-dihydro-1H-1,4-benzodiazépine [French] [ACD/IUPAC Name]
7-Bromo-5-(2-chlorophenyl)-2,3-dihydro-2-(methoxymethyl)-1-methyl-1H-1,4-benzodiazepine
84031-17-4 [RN]
Brometazepam
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Ka 2547 [DBID]
KC 2547 [DBID]
KA-2547 [DBID]
KC-2547 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2690 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 65517273; 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
      2640 (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: 65517273; 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

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

Density: 1.4±0.1 g/cm3
Boiling Point: 472.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.5±28.7 °C
Index of Refraction: 1.620
Molar Refractivity: 98.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1178.83
ACD/KOC (pH 5.5): 5420.90
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1237.49
ACD/KOC (pH 7.4): 5690.65
Polar Surface Area: 25 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 43.3±7.0 dyne/cm
Molar Volume: 278.9±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-008  (Modified Grain method)
    Subcooled liquid VP: 9.23E-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):  0.5652
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15797 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.851E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -7.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2853
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7230  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6631  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2296
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7800
 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):  0.000123 Pa (9.23E-007 mm Hg)
  Log Koa (Koawin est  ): 11.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0244 
       Octanol/air (Koa) model:  0.155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.468 
       Mackay model           :  0.661 
       Octanol/air (Koa) model:  0.925 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.9591 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.917 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.565 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.749E+004
      Log Koc:  4.243 

 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 = 2.702 (BCF = 503.1)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.139E+006  hours   (4.746E+004 days)
    Half-Life from Model Lake : 1.243E+007  hours   (5.177E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.00296         1.83         1000       
   Water     4.02            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  5.04            3.89e+004    0          
     Persistence Time: 7.52e+003 hr




                    

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