ChemSpider 2D Image | 7-Methyl-5-phenyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one | C16H16N2O

7-Methyl-5-phenyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one

  • Molecular FormulaC16H16N2O
  • Average mass252.311 Da
  • Monoisotopic mass252.126266 Da
  • ChemSpider ID561080

More details:

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

17972-75-7 [RN]
2H-1,4-Benzodiazepin-2-one, 1,3,4,5-tetrahydro-7-methyl-5-phenyl- [ACD/Index Name]
7-Methyl-5-phenyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
7-Methyl-5-phenyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
7-Méthyl-5-phényl-1,3,4,5-tétrahydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
7-methyl-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
7-methyl-5-phenyl-1,3,4,5-tetrahydro-2H-benzo[e][1,4]diazepin-2-one
7-Methyl-5-phenyl-1,3,4,5-tetrahydro-benzo[e][1,4]diazepin-2-one
7-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
7-methyl-5-phenyl-4,5-dihydro-1H-benzo[e][1,4]diazepin-2(3H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00462484 [DBID]
MLS000068870 [DBID]
SMR000008961 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 429.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 165.9±28.9 °C
    Index of Refraction: 1.583
    Molar Refractivity: 74.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 8.99
    ACD/KOC (pH 5.5): 117.47
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.40
    ACD/KOC (pH 7.4): 397.45
    Polar Surface Area: 41 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 41.0±3.0 dyne/cm
    Molar Volume: 223.0±3.0 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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-009  (Modified Grain method)
    Subcooled liquid VP: 3.55E-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):  132.9
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  619.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.576E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -10.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1742
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5590  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6688  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2386
   Biowin6 (MITI Non-Linear Model):   0.0840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5585
 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):  4.73E-005 Pa (3.55E-007 mm Hg)
  Log Koa (Koawin est  ): 13.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0634 
       Octanol/air (Koa) model:  2.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.696 
       Mackay model           :  0.835 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.6350 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.766 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4994
      Log Koc:  3.698 

 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 = 1.317 (BCF = 20.77)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  9.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.024E+009  hours   (4.268E+007 days)
    Half-Life from Model Lake : 1.117E+010  hours   (4.656E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       3.07e-005       2.32         1000       
   Water     15              900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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