ChemSpider 2D Image | 3-(3,4-Dimethoxyphenyl)-11-(2-methylphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C28H28N2O3

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

  • Molecular FormulaC28H28N2O3
  • Average mass440.534 Da
  • Monoisotopic mass440.209991 Da
  • ChemSpider ID2168860

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-(2-methylphenyl)- [ACD/Index Name]
3-(3,4-Dimethoxyphenyl)-11-(2-methylphenyl)-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-(2-methylphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
3-(3,4-Diméthoxyphényl)-11-(2-méthylphényl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
3-(3,4-dimethoxyphenyl)-11-(2-methylphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one
3-(3,4-Dimethoxy-phenyl)-11-o-tolyl-2,3,4,5,10,11-hexahydro-dibenzo[b,e][1,4]diazepin-1-one
346715-72-8 [RN]
9-(3,4-dimethoxyphenyl)-6-(2-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
MFCD02105272

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

BAS 02842036 [DBID]
BIM-0022055.P001 [DBID]
CBMicro_022024 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 625.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.3±31.5 °C
Index of Refraction: 1.654
Molar Refractivity: 128.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1863.11
ACD/KOC (pH 5.5): 7446.52
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2025.94
ACD/KOC (pH 7.4): 8097.36
Polar Surface Area: 60 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 56.8±5.0 dyne/cm
Molar Volume: 351.2±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-013  (Modified Grain method)
    Subcooled liquid VP: 9.98E-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):  0.1411
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018514 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 :   2.89E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.204E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -14.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4503
   Biowin2 (Non-Linear Model)     :   0.1343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6673  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9903  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2530
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6244
 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):  1.33E-008 Pa (9.98E-011 mm Hg)
  Log Koa (Koawin est  ): 19.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  225 
       Octanol/air (Koa) model:  1.25E+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 = 210.6975 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 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    :  4.132E+005
      Log Koc:  5.616 

 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 = 2.982 (BCF = 958.9)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.252E+013  hours   (1.772E+012 days)
    Half-Life from Model Lake : 4.639E+014  hours   (1.933E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       6.84e-007       0.918        1000       
   Water     3.24            4.32e+003    1000       
   Soil      87.2            8.64e+003    1000       
   Sediment  9.56            3.89e+004    0          
     Persistence Time: 9e+003 hr




                    

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