ChemSpider 2D Image | N-Phenyl-2-quinoxalinecarboxamide | C15H11N3O

N-Phenyl-2-quinoxalinecarboxamide

  • Molecular FormulaC15H11N3O
  • Average mass249.267 Da
  • Monoisotopic mass249.090210 Da
  • ChemSpider ID718304

More details:






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

2-Quinoxalinecarboxamide, N-phenyl- [ACD/Index Name]
N-Phenyl-2-chinoxalincarboxamid [German] [ACD/IUPAC Name]
N-Phenyl-2-quinoxalinecarboxamide [ACD/IUPAC Name]
N-Phényl-2-quinoxalinecarboxamide [French] [ACD/IUPAC Name]
10.1016/j.bmcl.2010.08.128
37648-63-8 [RN]
AC1LGJ5A
AGN-PC-0JWKOM
CHEMBL1269779
MFCD02167639
More...

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

AB-323/13887483 [DBID]
MLS000701632 [DBID]
SMR000224559 [DBID]
ZINC00339551 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 356.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 169.3±22.3 °C
Index of Refraction: 1.723
Molar Refractivity: 74.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.31
ACD/KOC (pH 5.5): 481.88
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.30
ACD/KOC (pH 7.4): 481.83
Polar Surface Area: 55 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 66.3±3.0 dyne/cm
Molar Volume: 188.9±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-009  (Modified Grain method)
    Subcooled liquid VP: 2.73E-007 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):  141.2
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  341.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.062E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -11.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9671
   Biowin2 (Non-Linear Model)     :   0.9813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6161  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1794
   Biowin6 (MITI Non-Linear Model):   0.0702
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4679
 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):  3.64E-005 Pa (2.73E-007 mm Hg)
  Log Koa (Koawin est  ): 14.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0824 
       Octanol/air (Koa) model:  37.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.749 
       Mackay model           :  0.868 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2397 E-12 cm3/molecule-sec
      Half-Life =     0.751 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.808 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  437
      Log Koc:  2.641 

 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 = 1.309 (BCF = 20.37)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.431E+010  hours   (5.962E+008 days)
    Half-Life from Model Lake : 1.561E+011  hours   (6.504E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       2.72e-006       18           1000       
   Water     15.1            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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