ChemSpider 2D Image | 10-(Chloroacetyl)-3,3-dimethyl-11-(4-methylphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C24H25ClN2O2

10-(Chloroacetyl)-3,3-dimethyl-11-(4-methylphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

  • Molecular FormulaC24H25ClN2O2
  • Average mass408.921 Da
  • Monoisotopic mass408.160461 Da
  • ChemSpider ID12266377

More details:

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

10-(2-Chloroacétyl)-3,3-diméthyl-11-(4-méthylphényl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
10-(Chloracetyl)-3,3-dimethyl-11-(4-methylphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
10-(Chloroacetyl)-3,3-dimethyl-11-(4-methylphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
1H-Dibenzo[b,e][1,4]diazepin-1-one, 10-(2-chloroacetyl)-2,3,4,5,10,11-hexahydro-3,3-dimethyl-11-(4-methylphenyl)- [ACD/Index Name]
10-(2-Chloro-acetyl)-3,3-dimethyl-11-p-tolyl-2,3,4,5,10,11-hexahydro-dibenzo[b,e][1,4]diazepin-1-one
1H-dibenzo[b,e][1,4]diazepin-1-one, 10-(chloroacetyl)-2,3,4,5,10,11-hexahydro-3,3-dimethyl-11-(4-methylphenyl)-
5-(2-chloroacetyl)-9,9-dimethyl-6-(4-methylphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
906780-76-5 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 616.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 326.6±31.5 °C
    Index of Refraction: 1.636
    Molar Refractivity: 115.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 4.62
    ACD/BCF (pH 5.5): 1897.92
    ACD/KOC (pH 5.5): 7729.94
    ACD/LogD (pH 7.4): 4.62
    ACD/BCF (pH 7.4): 1898.10
    ACD/KOC (pH 7.4): 7730.68
    Polar Surface Area: 49 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 55.3±5.0 dyne/cm
    Molar Volume: 320.6±5.0 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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-012  (Modified Grain method)
    Subcooled liquid VP: 8.43E-010 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):  0.2408
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.849E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2954
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6237  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0100  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1619
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2257
 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):  1.12E-007 Pa (8.43E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.7 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.4726 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.055 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.563E+004
      Log Koc:  4.879 

 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 = 2.951 (BCF = 892.6)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  8.85E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.338E+008  hours   (5.575E+006 days)
    Half-Life from Model Lake :  1.46E+009  hours   (6.082E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.0126          4.11         1000       
   Water     3.95            4.32e+003    1000       
   Soil      85.4            8.64e+003    1000       
   Sediment  10.6            3.89e+004    0          
     Persistence Time: 7.09e+003 hr

    Click to predict properties on the Chemicalize site


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