ChemSpider 2D Image | 2-(3-(3-methoxy-4-nitrophenyl)-11-oxo-10,11-dihydro-5H-dibenzo(b,e)(1,4)diazepin-8-yl)-N,N-dimethylacetamide | C24H22N4O5

2-(3-(3-methoxy-4-nitrophenyl)-11-oxo-10,11-dihydro-5H-dibenzo(b,e)(1,4)diazepin-8-yl)-N,N-dimethylacetamide

  • Molecular FormulaC24H22N4O5
  • Average mass446.455 Da
  • Monoisotopic mass446.159027 Da
  • ChemSpider ID8179266

More details:

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

2-(3-(3-methoxy-4-nitrophenyl)-11-oxo-10,11-dihydro-5H-dibenzo(b,e)(1,4)diazepin-8-yl)-N,N-dimethylacetamide
2-[3-(3-Methoxy-4-nitrophenyl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]-N,N-dimethylacetamid [German] [ACD/IUPAC Name]
2-[3-(3-Methoxy-4-nitrophenyl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]-N,N-dimethylacetamide [ACD/IUPAC Name]
2-[3-(3-Méthoxy-4-nitrophényl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazépin-8-yl]-N,N-diméthylacétamide [French] [ACD/IUPAC Name]
5H-Dibenzo[b,e][1,4]diazepine-8-acetamide, 10,11-dihydro-3-(3-methoxy-4-nitrophenyl)-N,N-dimethyl-11-oxo- [ACD/Index Name]
Chk1_80

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

Density: 1.3±0.1 g/cm3
Boiling Point: 626.1±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: 332.4±31.5 °C
Index of Refraction: 1.622
Molar Refractivity: 121.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 187.68
ACD/KOC (pH 5.5): 1470.53
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 98.40
ACD/KOC (pH 7.4): 770.99
Polar Surface Area: 116 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 343.7±3.0 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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  701.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-016  (Modified Grain method)
    Subcooled liquid VP: 1.49E-013 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):  0.05878
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26489 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.039E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -17.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6031
   Biowin2 (Non-Linear Model)     :   0.6133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6666  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4063  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4934
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8329
 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):  1.99E-011 Pa (1.49E-013 mm Hg)
  Log Koa (Koawin est  ): 21.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E+005 
       Octanol/air (Koa) model:  6.52E+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 = 217.6453 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.926E+004
      Log Koc:  4.692 

 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 = 1.938 (BCF = 86.79)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.988E+016  hours   (2.078E+015 days)
    Half-Life from Model Lake : 5.442E+017  hours   (2.267E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       6.39e-007       1.18         1000       
   Water     4.98            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.446           3.89e+004    0          
     Persistence Time: 7.47e+003 hr

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