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Search term: MF = 'C_{28}H_{20}N_{2}O_{2}'
ChemSpider 2D Image | 4-Methylphenyl 2,3-diphenyl-6-quinoxalinecarboxylate | C28H20N2O2

4-Methylphenyl 2,3-diphenyl-6-quinoxalinecarboxylate

  • Molecular FormulaC28H20N2O2
  • Average mass416.471 Da
  • Monoisotopic mass416.152466 Da
  • ChemSpider ID1373599

More details:

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

2,3-Diphényl-6-quinoxalinecarboxylate de 4-méthylphényle [French] [ACD/IUPAC Name]
2,3-Diphenyl-quinoxaline-6-carboxylic acid p-tolyl ester
4-Methylphenyl 2,3-diphenyl-6-quinoxalinecarboxylate [ACD/IUPAC Name]
4-Methylphenyl 2,3-diphenylquinoxaline-6-carboxylate
4-Methylphenyl-2,3-diphenyl-6-chinoxalincarboxylat [German] [ACD/IUPAC Name]
6-Quinoxalinecarboxylic acid, 2,3-diphenyl-, 4-methylphenyl ester [ACD/Index Name]
(4-methylphenyl) 2,3-diphenylquinoxaline-6-carboxylate
331431-92-6 [RN]
AC1LWKO0
AGN-PC-0K8OFE
More...

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

AG-690/36723012 [DBID]
BAS 00406129 [DBID]
ZINC02069943 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 560.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 292.6±28.7 °C
    Index of Refraction: 1.662
    Molar Refractivity: 125.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.12
    ACD/LogD (pH 5.5): 6.10
    ACD/BCF (pH 5.5): 25278.54
    ACD/KOC (pH 5.5): 49325.92
    ACD/LogD (pH 7.4): 6.10
    ACD/BCF (pH 7.4): 25278.54
    ACD/KOC (pH 7.4): 49325.92
    Polar Surface Area: 52 Å2
    Polarizability: 49.9±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 340.3±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-013  (Modified Grain method)
    Subcooled liquid VP: 8.19E-011 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):  0.01127
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0040215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.118E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -9.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0343
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3882  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4171  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0020
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5498
 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):  1.09E-008 Pa (8.19E-011 mm Hg)
  Log Koa (Koawin est  ): 15.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  275 
       Octanol/air (Koa) model:  2.36E+003 
   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 =  12.1882 E-12 cm3/molecule-sec
      Half-Life =     0.878 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.531 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    :  4.801E+006
      Log Koc:  6.681 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.727E-001  L/mol-sec
  Kb Half-Life at pH 8:      29.416  days   
  Kb Half-Life at pH 7:     294.159  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.107 (BCF = 1.281e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.703E+008  hours   (1.126E+007 days)
    Half-Life from Model Lake : 2.949E+009  hours   (1.229E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       0.102           21.1         1000       
   Water     2.84            900          1000       
   Soil      40.9            1.8e+003     1000       
   Sediment  56.2            8.1e+003     0          
     Persistence Time: 3.22e+003 hr

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