ChemSpider 2D Image | 7-Chloro-3-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one | C16H13ClN2O

7-Chloro-3-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one

  • Molecular FormulaC16H13ClN2O
  • Average mass284.740 Da
  • Monoisotopic mass284.071655 Da
  • ChemSpider ID35050

More details:






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

2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3-dihydro-3-methyl-5-phenyl- [ACD/Index Name]
7-Chlor-3-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
7-Chloro-3-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
7-Chloro-3-méthyl-5-phényl-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
1,4-Benzodiazepin-2(1H,3H)-one, 7-chloro-3-methyl-5-phenyl-
3-Methyl-N-1-nordiazepam
3-Methylnordazepam
4699-82-5 [RN]
7-Chloro-2,3-dihydro-3-methyl-5-phenyl-1H-1,4-benzodiazepin-2-one
7-Chloro-3-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
More...

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

AIDS134166 [DBID]
AIDS-134166 [DBID]
NSC631627 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 453.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 228.2±28.7 °C
Index of Refraction: 1.648
Molar Refractivity: 80.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 149.01
ACD/KOC (pH 5.5): 1248.50
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 149.96
ACD/KOC (pH 7.4): 1256.48
Polar Surface Area: 41 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 219.8±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-009  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  3.17
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0321 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.382E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -7.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8388
   Biowin2 (Non-Linear Model)     :   0.8324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3645  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5466  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0652
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2661
 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):  4.17E-005 Pa (3.13E-007 mm Hg)
  Log Koa (Koawin est  ): 11.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0719 
       Octanol/air (Koa) model:  0.0662 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.722 
       Mackay model           :  0.852 
       Octanol/air (Koa) model:  0.841 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.2939 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.454 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.787 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.989E+004
      Log Koc:  4.601 

 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 = 2.615 (BCF = 412)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.458E+005  hours   (2.274E+004 days)
    Half-Life from Model Lake : 5.955E+006  hours   (2.481E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.037           2.82         1000       
   Water     12.3            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  5.83            8.1e+003     0          
     Persistence Time: 1.58e+003 hr




                    

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