ChemSpider 2D Image | MFCD02104268 | C24H18N2O4

MFCD02104268

  • Molecular FormulaC24H18N2O4
  • Average mass398.411 Da
  • Monoisotopic mass398.126648 Da
  • ChemSpider ID2691999

More details:

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

4-Nitrophenyl 6-methyl-2-(4-methylphenyl)-4-quinolinecarboxylate [ACD/IUPAC Name]
4-nitrophenyl 6-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
4-Nitrophenyl-6-methyl-2-(4-methylphenyl)-4-chinolincarboxylat [German] [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 6-methyl-2-(4-methylphenyl)-, 4-nitrophenyl ester [ACD/Index Name]
6-Méthyl-2-(4-méthylphényl)-4-quinoléinecarboxylate de 4-nitrophényle [French] [ACD/IUPAC Name]
MFCD02104268
6-Methyl-2-p-tolyl-quinoline-4-carboxylic acid 4-nitro-phenyl ester

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

ZINC02577071 [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: 615.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 326.3±31.5 °C
Index of Refraction: 1.662
Molar Refractivity: 114.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.60
ACD/LogD (pH 5.5): 5.96
ACD/BCF (pH 5.5): 19966.35
ACD/KOC (pH 5.5): 41660.80
ACD/LogD (pH 7.4): 5.96
ACD/BCF (pH 7.4): 19968.37
ACD/KOC (pH 7.4): 41665.01
Polar Surface Area: 85 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 309.9±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) =  5.87

 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):  0.01236
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.387E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -10.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5363
   Biowin2 (Non-Linear Model)     :   0.5190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1396  (months      )
   Biowin4 (Primary Survey Model) :   3.2564  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1355
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0948
 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  ): 16.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.2 
       Octanol/air (Koa) model:  7.36E+003 
   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 =  19.0058 E-12 cm3/molecule-sec
      Half-Life =     0.563 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.753 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    :  2.19E+006
      Log Koc:  6.340 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.852E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.082  days   
  Kb Half-Life at pH 7:      20.825  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.821 (BCF = 6615)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.932E+009  hours   (8.049E+007 days)
    Half-Life from Model Lake : 2.107E+010  hours   (8.78E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       0.00317         13.5         1000       
   Water     2.75            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  44.9            1.3e+004     0          
     Persistence Time: 4.96e+003 hr

Click to predict properties on the Chemicalize site


Advertisement