ChemSpider 2D Image | N-[2-(4-Methylphenyl)-2H-benzotriazol-5-yl]-2-(4-morpholinyl)-5-nitrobenzamide | C24H22N6O4

N-[2-(4-Methylphenyl)-2H-benzotriazol-5-yl]-2-(4-morpholinyl)-5-nitrobenzamide

  • Molecular FormulaC24H22N6O4
  • Average mass458.469 Da
  • Monoisotopic mass458.170258 Da
  • ChemSpider ID12801479

More details:

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

Benzamide, N-[2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-yl]-2-(4-morpholinyl)-5-nitro- [ACD/Index Name]
N-[2-(4-Methylphenyl)-2H-benzotriazol-5-yl]-2-(4-morpholinyl)-5-nitrobenzamid [German] [ACD/IUPAC Name]
N-[2-(4-Methylphenyl)-2H-benzotriazol-5-yl]-2-(4-morpholinyl)-5-nitrobenzamide [ACD/IUPAC Name]
N-[2-(4-Méthylphényl)-2H-benzotriazol-5-yl]-2-(4-morpholinyl)-5-nitrobenzamide [French] [ACD/IUPAC Name]
N-[2-(4-methylphenyl)-2H-benzotriazol-5-yl]-2-(morpholin-4-yl)-5-nitrobenzamide
2-Morpholin-4-yl-5-nitro-N-(2-p-tolyl-2H-benzotriazol-5-yl)-benzamide
897095-94-2 [RN]
N-[2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-yl]-2-morpholin-4-yl-5-nitrobenzamide
N-[2-(4-methylphenyl)benzotriazol-5-yl]-2-morpholin-4-yl-5-nitrobenzamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.711
    Molar Refractivity: 125.2±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 481.82
    ACD/KOC (pH 5.5): 2897.38
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 481.35
    ACD/KOC (pH 7.4): 2894.55
    Polar Surface Area: 118 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 61.9±7.0 dyne/cm
    Molar Volume: 319.9±7.0 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):  692.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-016  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  0.05066
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26971 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.465E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -20.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0636
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6239  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9170  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5936
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0841
 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):  3.49E-011 Pa (2.62E-013 mm Hg)
  Log Koa (Koawin est  ): 25.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E+004 
       Octanol/air (Koa) model:  5.37E+012 
   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 = 102.1724 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.256 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    :  1.826E+005
      Log Koc:  5.262 

 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 = 2.929 (BCF = 849.2)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.188E+019  hours   (9.116E+017 days)
    Half-Life from Model Lake : 2.387E+020  hours   (9.945E+018 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       6.88e-010       2.51         1000       
   Water     3.33            4.32e+003    1000       
   Soil      88.3            8.64e+003    1000       
   Sediment  8.36            3.89e+004    0          
     Persistence Time: 8.88e+003 hr

    Click to predict properties on the Chemicalize site


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