ChemSpider 2D Image | 7-Bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-2,3-dihydro-1H-1,4-benzodiazepine | C17H16BrClN2O

7-Bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-2,3-dihydro-1H-1,4-benzodiazepine

  • Molecular FormulaC17H16BrClN2O
  • Average mass379.679 Da
  • Monoisotopic mass378.013458 Da
  • ChemSpider ID119091

More details:






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

1H-1,4-Benzodiazepine, 7-bromo-5-(2-chlorophenyl)-2,3-dihydro-2-(methoxymethyl)- [ACD/Index Name]
7-Brom-5-(2-chlorphenyl)-2-(methoxymethyl)-2,3-dihydro-1H-1,4-benzodiazepin [German] [ACD/IUPAC Name]
7-Bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-2,3-dihydro-1H-1,4-benzodiazepine [ACD/IUPAC Name]
7-Bromo-5-(2-chlorophényl)-2-(méthoxyméthyl)-2,3-dihydro-1H-1,4-benzodiazépine [French] [ACD/IUPAC Name]
86298-26-2 [RN]
925-69-9 [RN]
N-desmethyl-metaclazepam
N-Desmethylmetaclazepam

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

KC 3755 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2720 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 86298262; 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

Density: 1.5±0.1 g/cm3
Boiling Point: 463.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.1±28.7 °C
Index of Refraction: 1.639
Molar Refractivity: 92.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 831.32
ACD/KOC (pH 5.5): 4229.70
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 867.04
ACD/KOC (pH 7.4): 4411.44
Polar Surface Area: 34 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 45.7±7.0 dyne/cm
Molar Volume: 257.7±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-008  (Modified Grain method)
    Subcooled liquid VP: 6.89E-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):  2.023
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31921 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.482E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -8.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3071
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8739  (months      )
   Biowin4 (Primary Survey Model) :   2.8630  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2612
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9034
 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):  9.19E-005 Pa (6.89E-007 mm Hg)
  Log Koa (Koawin est  ): 12.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0327 
       Octanol/air (Koa) model:  0.897 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.541 
       Mackay model           :  0.723 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.9702 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.246 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.632 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.38E+004
      Log Koc:  4.140 

 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 = 2.280 (BCF = 190.6)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.3E+007  hours   (9.584E+005 days)
    Half-Life from Model Lake : 2.509E+008  hours   (1.046E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.000604        2.49         1000       
   Water     8.7             1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.89            1.3e+004     0          
     Persistence Time: 2.88e+003 hr




                    

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