ChemSpider 2D Image | 4-Nitrobenzyl 2-(4-methylphenyl)-4-quinolinecarboxylate | C24H18N2O4

4-Nitrobenzyl 2-(4-methylphenyl)-4-quinolinecarboxylate

  • Molecular FormulaC24H18N2O4
  • Average mass398.411 Da
  • Monoisotopic mass398.126648 Da
  • ChemSpider ID1179149

More details:

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

2-(4-Méthylphényl)-4-quinoléinecarboxylate de 4-nitrobenzyle [French] [ACD/IUPAC Name]
4-Nitrobenzyl 2-(4-methylphenyl)-4-quinolinecarboxylate [ACD/IUPAC Name]
4-Nitrobenzyl-2-(4-methylphenyl)-4-chinolincarboxylat [German] [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 2-(4-methylphenyl)-, (4-nitrophenyl)methyl ester [ACD/Index Name]
(4-nitrophenyl)methyl 2-(4-methylphenyl)quinoline-4-carboxylate
2-p-Tolyl-quinoline-4-carboxylic acid 4-nitro-benzyl ester
4-nitrobenzyl 2-(4-methylphenyl)quinoline-4-carboxylate

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

A3071/0129853 [DBID]
ZINC01312683 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 607.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 321.3±31.5 °C
Index of Refraction: 1.663
Molar Refractivity: 114.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 14195.47
ACD/KOC (pH 5.5): 32631.75
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14201.86
ACD/KOC (pH 7.4): 32646.45
Polar Surface Area: 85 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 308.8±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-012  (Modified Grain method)
    Subcooled liquid VP: 7.2E-010 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):  0.01381
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.054956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-013  atm-m3/mole
   Group Method:   4.77E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.241E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -11.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4817
   Biowin2 (Non-Linear Model)     :   0.3773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2145  (months      )
   Biowin4 (Primary Survey Model) :   3.3250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2244
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8258
 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):  9.6E-008 Pa (7.2E-010 mm Hg)
  Log Koa (Koawin est  ): 17.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.2 
       Octanol/air (Koa) model:  3.23E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8813 E-12 cm3/molecule-sec
      Half-Life =     1.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.989 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.494E+006
      Log Koc:  6.397 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.777 (BCF = 5987)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.45E+010  hours   (1.021E+009 days)
    Half-Life from Model Lake : 2.673E+011  hours   (1.114E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.000264        26           1000       
   Water     2.92            1.44e+003    1000       
   Soil      53.8            2.88e+003    1000       
   Sediment  43.3            1.3e+004     0          
     Persistence Time: 4.89e+003 hr

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