ChemSpider 2D Image | 7-chloro-5-cyclohexyl-1,3-dihydro-1-methyl-2H-1,4-benzodiazepin-2-one | C16H19ClN2O

7-chloro-5-cyclohexyl-1,3-dihydro-1-methyl-2H-1,4-benzodiazepin-2-one

  • Molecular FormulaC16H19ClN2O
  • Average mass290.788 Da
  • Monoisotopic mass290.118591 Da
  • ChemSpider ID67092

More details:

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

1784-78-7 [RN]
217-237-2 [EINECS]
2H-1,4-Benzodiazepin-2-one, 7-chloro-5-cyclohexyl-1,3-dihydro-1-methyl- [ACD/Index Name]
7-Chlor-5-cyclohexyl-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
7-chloro-5-cyclohexyl-1,3-dihydro-1-methyl-2H-1,4-benzodiazepin-2-one
7-Chloro-5-cyclohexyl-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
7-Chloro-5-cyclohexyl-1-méthyl-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
[1784-78-7] [RN]
7-Chloro-5-cyclohexyl-1,3-2H-1-methyl-2H-1,4-benzodiazepin-2-one
7-Chloro-5-cyclohexyl-1-methyl-1H-benzo[e][1,4]diazepin-2(3H)-one
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 493.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.5±28.7 °C
Index of Refraction: 1.635
Molar Refractivity: 80.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 213.19
ACD/KOC (pH 5.5): 1607.32
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 217.38
ACD/KOC (pH 7.4): 1638.90
Polar Surface Area: 33 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 225.9±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-008  (Modified Grain method)
    Subcooled liquid VP: 2.82E-006 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):  0.5536
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9396 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 :   8.95E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.585E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -5.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7079
   Biowin2 (Non-Linear Model)     :   0.4299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3292  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1245
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7272
 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):  0.000376 Pa (2.82E-006 mm Hg)
  Log Koa (Koawin est  ): 10.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00798 
       Octanol/air (Koa) model:  0.00948 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.224 
       Mackay model           :  0.39 
       Octanol/air (Koa) model:  0.431 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.4462 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.241 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): 0.307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.06E+004
      Log Koc:  4.486 

 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 = 3.267 (BCF = 1848)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  8.95E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.116E+004  hours   (464.9 days)
    Half-Life from Model Lake : 1.219E+005  hours   (5077 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.0639          2.42         1000       
   Water     10              900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  31.5            8.1e+003     0          
     Persistence Time: 1.6e+003 hr

Click to predict properties on the Chemicalize site


Advertisement