ChemSpider 2D Image | 4-Methyl-3-nitro-N-(5-quinolinyl)benzamide | C17H13N3O3

4-Methyl-3-nitro-N-(5-quinolinyl)benzamide

  • Molecular FormulaC17H13N3O3
  • Average mass307.303 Da
  • Monoisotopic mass307.095703 Da
  • ChemSpider ID827828

More details:






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

4-Méthyl-3-nitro-N-(5-quinoléinyl)benzamide [French] [ACD/IUPAC Name]
4-Methyl-3-nitro-N-(5-quinolinyl)benzamide [ACD/IUPAC Name]
Benzamide, 4-methyl-3-nitro-N-5-quinolinyl- [ACD/Index Name]
N-(5-Chinolinyl)-4-methyl-3-nitrobenzamid [German] [ACD/IUPAC Name]
4-methyl-3-nitro-N-(quinolin-5-yl)benzamide
4-methyl-3-nitro-N-5-quinolinylbenzamide
4-methyl-3-nitro-N-quinolin-5-ylbenzamide
4-Methyl-3-nitro-N-quinolin-5-yl-benzamide

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

ZINC00556420 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 446.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 223.5±27.3 °C
Index of Refraction: 1.717
Molar Refractivity: 88.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 73.64
ACD/KOC (pH 5.5): 742.03
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 78.27
ACD/KOC (pH 7.4): 788.74
Polar Surface Area: 88 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 223.8±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-011  (Modified Grain method)
    Subcooled liquid VP: 7.54E-009 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):  8.15
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.848E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -13.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5610
   Biowin2 (Non-Linear Model)     :   0.3554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2214  (months      )
   Biowin4 (Primary Survey Model) :   3.4329  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1476
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1765
 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):  1.01E-006 Pa (7.54E-009 mm Hg)
  Log Koa (Koawin est  ): 16.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98 
       Octanol/air (Koa) model:  1.43E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.5842 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.696E+004
      Log Koc:  4.672 

 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 = 1.775 (BCF = 59.59)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.509E+012  hours   (6.289E+010 days)
    Half-Life from Model Lake : 1.647E+013  hours   (6.861E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       5.85e-007       3.44         1000       
   Water     9.89            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.412           1.3e+004     0          
     Persistence Time: 2.76e+003 hr




                    

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