ChemSpider 2D Image | 3-(4-Methylphenyl)-11-(3-nitrophenyl)-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C29H27N3O4

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

  • Molecular FormulaC29H27N3O4
  • Average mass481.542 Da
  • Monoisotopic mass481.200165 Da
  • ChemSpider ID3815042

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-(4-methylphenyl)-11-(3-nitrophenyl)-10-(1-oxopropyl)- [ACD/Index Name]
3-(4-Methylphenyl)-11-(3-nitrophenyl)-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
3-(4-Methylphenyl)-11-(3-nitrophenyl)-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
3-(4-Méthylphényl)-11-(3-nitrophényl)-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
11-(3-Nitro-phenyl)-10-propionyl-3-p-tolyl-2,3,4,5,10,11-hexahydro-dibenzo[b,e][1,4]diazepin-1-one
3-(4-methylphenyl)-11-(3-nitrophenyl)-10-propanoyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 712.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.1±3.0 kJ/mol
Flash Point: 384.5±32.9 °C
Index of Refraction: 1.674
Molar Refractivity: 136.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 5.31
ACD/BCF (pH 5.5): 6375.07
ACD/KOC (pH 5.5): 18400.76
ACD/LogD (pH 7.4): 5.31
ACD/BCF (pH 7.4): 6375.36
ACD/KOC (pH 7.4): 18401.61
Polar Surface Area: 95 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 362.8±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-015  (Modified Grain method)
    Subcooled liquid VP: 1.67E-012 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):  0.0366
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014186 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 :   1.31E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.445E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -16.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3058
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6041  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9824  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6115
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4744
 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):  2.23E-010 Pa (1.67E-012 mm Hg)
  Log Koa (Koawin est  ): 20.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+004 
       Octanol/air (Koa) model:  2.35E+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 = 104.8084 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.225 Hrs
   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    :  8.41E+005
      Log Koc:  5.925 

 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 = 2.924 (BCF = 839.6)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.808E+014  hours   (4.087E+013 days)
    Half-Life from Model Lake :  1.07E+016  hours   (4.458E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       2.26e-006       1.11         1000       
   Water     3.33            4.32e+003    1000       
   Soil      88.3            8.64e+003    1000       
   Sediment  8.36            3.89e+004    0          
     Persistence Time: 8.87e+003 hr

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