ChemSpider 2D Image | 11-(4-Methoxyphenyl)-3-phenyl-10-propyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C29H30N2O2

11-(4-Methoxyphenyl)-3-phenyl-10-propyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

  • Molecular FormulaC29H30N2O2
  • Average mass438.561 Da
  • Monoisotopic mass438.230713 Da
  • ChemSpider ID2674174

More details:

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

11-(4-Methoxyphenyl)-3-phenyl-10-propyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
11-(4-Methoxyphenyl)-3-phenyl-10-propyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
11-(4-Méthoxyphényl)-3-phényl-10-propyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
1H-Dibenzo[b,e][1,4]diazepin-1-one, 2,3,4,5,10,11-hexahydro-11-(4-methoxyphenyl)-3-phenyl-10-propyl- [ACD/Index Name]
11-(4-Methoxy-phenyl)-3-phenyl-10-propyl-2,3,4,5,10,11-hexahydro-dibenzo[b,e][1,4]diazepin-1-one
523992-41-8 [RN]
6-(4-methoxyphenyl)-9-phenyl-5-propyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 612.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.9±3.0 kJ/mol
    Flash Point: 324.0±31.5 °C
    Index of Refraction: 1.651
    Molar Refractivity: 131.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.50
    ACD/LogD (pH 5.5): 5.70
    ACD/BCF (pH 5.5): 11960.64
    ACD/KOC (pH 5.5): 27093.41
    ACD/LogD (pH 7.4): 5.79
    ACD/BCF (pH 7.4): 14908.49
    ACD/KOC (pH 7.4): 33770.93
    Polar Surface Area: 42 Å2
    Polarizability: 52.3±0.5 10-24cm3
    Surface Tension: 55.5±5.0 dyne/cm
    Molar Volume: 361.1±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-012  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  0.0175
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00052843 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 :   1.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.396E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -12.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4212
   Biowin2 (Non-Linear Model)     :   0.0400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7068  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8099  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2957
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1483
 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):  3.72E-008 Pa (2.79E-010 mm Hg)
  Log Koa (Koawin est  ): 18.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  80.6 
       Octanol/air (Koa) model:  2.72E+005 
   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 = 297.5143 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.885 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  9.429E+005
      Log Koc:  5.974 

 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 = 3.810 (BCF = 6461)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.663E+010  hours   (3.193E+009 days)
    Half-Life from Model Lake :  8.36E+011  hours   (3.483E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       9.05e-005       0.604        1000       
   Water     1.39            4.32e+003    1000       
   Soil      62.7            8.64e+003    1000       
   Sediment  35.9            3.89e+004    0          
     Persistence Time: 1.23e+004 hr

    Click to predict properties on the Chemicalize site


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