ChemSpider 2D Image | 3-(3,4-Dimethoxyphenyl)-11-(3-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C28H28N2O4

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

  • Molecular FormulaC28H28N2O4
  • Average mass456.533 Da
  • Monoisotopic mass456.204895 Da
  • ChemSpider ID2391291

More details:

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

1H-Dibenzo[b,e][1,4]diazepin-1-one, 3-(3,4-dimethoxyphenyl)-2,3,4,5,10,11-hexahydro-11-(3-methoxyphenyl)- [ACD/Index Name]
3-(3,4-Dimethoxyphenyl)-11-(3-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
3-(3,4-Dimethoxyphenyl)-11-(3-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
3-(3,4-Diméthoxyphényl)-11-(3-méthoxyphényl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
3-(3,4-Dimethoxy-phenyl)-11-(3-methoxy-phenyl)-2,3,4,5,10,11-hexahydro-dibenzo[b,e][1,4]diazepin-1-one
3-(3,4-dimethoxyphenyl)-11-(3-methoxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one
312696-38-1 [RN]
9-(3,4-DIMETHOXYPHENYL)-6-(3-METHOXYPHENYL)-5,6,8,9,10,11-HEXAHYDROBENZO[B][1,4]BENZODIAZEPIN-7-ONE

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

A2438/0103307 [DBID]
BAS 02170135 [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: 638.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.2±3.0 kJ/mol
    Flash Point: 339.7±31.5 °C
    Index of Refraction: 1.651
    Molar Refractivity: 130.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 822.34
    ACD/KOC (pH 5.5): 4135.04
    ACD/LogD (pH 7.4): 4.19
    ACD/BCF (pH 7.4): 903.07
    ACD/KOC (pH 7.4): 4541.01
    Polar Surface Area: 69 Å2
    Polarizability: 51.7±0.5 10-24cm3
    Surface Tension: 57.7±5.0 dyne/cm
    Molar Volume: 357.2±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-013  (Modified Grain method)
    Subcooled liquid VP: 4.83E-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):  0.2797
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0030266 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 :   1.55E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.599E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -16.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5199
   Biowin2 (Non-Linear Model)     :   0.3967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6487  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1129  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1465
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1541
 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):  6.44E-009 Pa (4.83E-011 mm Hg)
  Log Koa (Koawin est  ): 20.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  466 
       Octanol/air (Koa) model:  8.09E+007 
   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 = 256.2832 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 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    :  7.822E+005
      Log Koc:  5.893 

 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 = 2.623 (BCF = 419.4)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.071E+014  hours   (3.363E+013 days)
    Half-Life from Model Lake : 8.805E+015  hours   (3.669E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       8.38e-008       0.789        1000       
   Water     3.75            4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  3.67            3.89e+004    0          
     Persistence Time: 8.39e+003 hr

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