ChemSpider 2D Image | 7-Bromo-1-methyl-5-(2-pyridinyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one  | C15H12BrN3O

7-Bromo-1-methyl-5-(2-pyridinyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one

  • Molecular FormulaC15H12BrN3O
  • Average mass330.179 Da
  • Monoisotopic mass329.016357 Da
  • ChemSpider ID547258

More details:






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

2H-1,4-Benzodiazepin-2-one, 7-bromo-1,3-dihydro-1-methyl-5-(2-pyridinyl)- [ACD/Index Name]
7-Brom-1-methyl-5-(2-pyridinyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
7-Bromo-1-méthyl-5-(2-pyridinyl)-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
7-Bromo-1-methyl-5-(2-pyridinyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
1812-33-5 [RN]
N-Methyl bromoazepam
N-Methylbromazepam

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

Density: 1.5±0.1 g/cm3
Boiling Point: 534.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.1±30.1 °C
Index of Refraction: 1.680
Molar Refractivity: 82.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.07
ACD/KOC (pH 5.5): 339.14
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.08
ACD/KOC (pH 7.4): 339.27
Polar Surface Area: 46 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 217.8±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-009  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  257.5
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  429.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.397E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -9.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5356
   Biowin2 (Non-Linear Model)     :   0.0907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0651  (months      )
   Biowin4 (Primary Survey Model) :   3.4045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0674
   Biowin6 (MITI Non-Linear Model):   0.0183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0417
 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):  5.92E-005 Pa (4.44E-007 mm Hg)
  Log Koa (Koawin est  ): 11.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0507 
       Octanol/air (Koa) model:  0.135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.647 
       Mackay model           :  0.802 
       Octanol/air (Koa) model:  0.915 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3426 E-12 cm3/molecule-sec
      Half-Life =     1.686 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.237 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.724 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.122E+004
      Log Koc:  4.050 

 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 = 0.653 (BCF = 4.494)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.156E+008  hours   (1.732E+007 days)
    Half-Life from Model Lake : 4.534E+009  hours   (1.889E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       7.35e-005       40.5         1000       
   Water     28.6            1.44e+003    1000       
   Soil      71.3            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.68e+003 hr




                    

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