ChemSpider 2D Image | 10-(4-Chlorobenzoyl)-3,3-dimethyl-11-(2-pyridinyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C27H24ClN3O2

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

  • Molecular FormulaC27H24ClN3O2
  • Average mass457.951 Da
  • Monoisotopic mass457.155701 Da
  • ChemSpider ID2139709

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

10-(4-Chlorbenzoyl)-3,3-dimethyl-11-(2-pyridinyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
10-(4-Chlorobenzoyl)-3,3-dimethyl-11-(2-pyridinyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
10-(4-Chlorobenzoyl)-3,3-diméthyl-11-(2-pyridinyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
10-(4-Chlorobenzoyl)-3,3-dimethyl-11-(pyridin-2-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
1H-Dibenzo[b,e][1,4]diazepin-1-one, 10-(4-chlorobenzoyl)-2,3,4,5,10,11-hexahydro-3,3-dimethyl-11-(2-pyridinyl)- [ACD/Index Name]
10-(4-Chloro-benzoyl)-3,3-dimethyl-11-pyridin-2-yl-2,3,4,5,10,11-hexahydro-dibenzo[b,e][1,4]diazepin-1-one
10-[(4-chlorophenyl)carbonyl]-3,3-dimethyl-11-(pyridin-2-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
353477-17-5 [RN]
5-(4-chlorobenzoyl)-9,9-dimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
5-(4-CHLOROBENZOYL)-9,9-DIMETHYL-6-PYRIDIN-2-YL-6,8,10,11-TETRAHYDROBENZO[C][1,5]BENZODIAZEPIN-7-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0029059.P001 [DBID]
CBMicro_029022 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 648.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.6±3.0 kJ/mol
    Flash Point: 345.8±31.5 °C
    Index of Refraction: 1.679
    Molar Refractivity: 128.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.99
    ACD/LogD (pH 5.5): 4.84
    ACD/BCF (pH 5.5): 2779.38
    ACD/KOC (pH 5.5): 10075.38
    ACD/LogD (pH 7.4): 4.85
    ACD/BCF (pH 7.4): 2858.56
    ACD/KOC (pH 7.4): 10362.42
    Polar Surface Area: 62 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 64.6±5.0 dyne/cm
    Molar Volume: 339.7±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-014  (Modified Grain method)
    Subcooled liquid VP: 3.33E-011 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):  2.167
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17196 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.49E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.133E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -16.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0082
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3426  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9243  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3942
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0082
 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):  4.44E-009 Pa (3.33E-011 mm Hg)
  Log Koa (Koawin est  ): 21.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  676 
       Octanol/air (Koa) model:  3.9E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.1423 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.363 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.729E+005
      Log Koc:  5.572 

 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 = 2.985 (BCF = 965.9)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  9.49E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.32E+015  hours   (5.501E+013 days)
    Half-Life from Model Lake :  1.44E+016  hours   (6.001E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       7.05e-008       1.57         1000       
   Water     3.23            4.32e+003    1000       
   Soil      87              8.64e+003    1000       
   Sediment  9.74            3.89e+004    0          
     Persistence Time: 9.02e+003 hr

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