ChemSpider 2D Image | 3-Phenyl-11-(4-propoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C28H28N2O2

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

  • Molecular FormulaC28H28N2O2
  • Average mass424.534 Da
  • Monoisotopic mass424.215088 Da
  • ChemSpider ID2384630

More details:

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

1H-Dibenzo[b,e][1,4]diazepin-1-one, 2,3,4,5,10,11-hexahydro-3-phenyl-11-(4-propoxyphenyl)- [ACD/Index Name]
3-Phenyl-11-(4-propoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
3-Phenyl-11-(4-propoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
3-Phényl-11-(4-propoxyphényl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
330558-67-3 [RN]
3-Phenyl-11-(4-propoxy-phenyl)-2,3,4,5,10,11-hexahydro-dibenzo[b,e][1,4]diazepin-1-one
9-phenyl-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
9-PHENYL-6-(4-PROPOXYPHENYL)-5,6,8,9,10,11-HEXAHYDROBENZO[C][1,5]BENZODIAZEPIN-7-ONE

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

BAS 01404083 [DBID]
EU-0037528 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 617.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.5±3.0 kJ/mol
    Flash Point: 327.1±31.5 °C
    Index of Refraction: 1.654
    Molar Refractivity: 127.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.02
    ACD/LogD (pH 5.5): 5.16
    ACD/BCF (pH 5.5): 4790.78
    ACD/KOC (pH 5.5): 14472.10
    ACD/LogD (pH 7.4): 5.22
    ACD/BCF (pH 7.4): 5422.48
    ACD/KOC (pH 7.4): 16380.36
    Polar Surface Area: 50 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 56.1±5.0 dyne/cm
    Molar Volume: 346.2±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.07E-013  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  0.03207
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010719 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 :   7.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.232E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -13.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3994
   Biowin2 (Non-Linear Model)     :   0.0652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8576  (months      )
   Biowin4 (Primary Survey Model) :   3.0097  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3273
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2717
 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):  2.73E-008 Pa (2.05E-010 mm Hg)
  Log Koa (Koawin est  ): 19.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  110 
       Octanol/air (Koa) model:  3.44E+006 
   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 = 199.5936 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.643 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    :  1.17E+006
      Log Koc:  6.068 

 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 = 3.652 (BCF = 4490)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.547E+012  hours   (6.444E+010 days)
    Half-Life from Model Lake : 1.687E+013  hours   (7.03E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       1.7e-005        0.956        1000       
   Water     3.47            1.44e+003    1000       
   Soil      57.4            2.88e+003    1000       
   Sediment  39.2            1.3e+004     0          
     Persistence Time: 4.58e+003 hr

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