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ChemSpider 2D Image | N-(2-Methylphenyl)-6-quinoxalinecarboxamide | C16H13N3O

N-(2-Methylphenyl)-6-quinoxalinecarboxamide

  • Molecular FormulaC16H13N3O
  • Average mass263.294 Da
  • Monoisotopic mass263.105865 Da
  • ChemSpider ID749103

More details:

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

6-Quinoxalinecarboxamide, N-(2-methylphenyl)- [ACD/Index Name]
N-(2-Methylphenyl)-6-chinoxalincarboxamid [German] [ACD/IUPAC Name]
N-(2-Methylphenyl)-6-quinoxalinecarboxamide [ACD/IUPAC Name]
N-(2-Méthylphényl)-6-quinoxalinecarboxamide [French] [ACD/IUPAC Name]
N-(2-METHYLPHENYL)QUINOXALINE-6-CARBOXAMIDE
Quinoxaline-6-carboxylic acid o-tolylamide

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

ASN 04889777 [DBID]
ZINC00412654 [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: 365.3±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 174.8±25.1 °C
Index of Refraction: 1.704
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.62
ACD/KOC (pH 5.5): 544.43
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.62
ACD/KOC (pH 7.4): 544.43
Polar Surface Area: 55 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 62.4±3.0 dyne/cm
Molar Volume: 205.1±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-009  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  570.7
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.232E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -11.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8870
   Biowin2 (Non-Linear Model)     :   0.9268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4882  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1709
   Biowin6 (MITI Non-Linear Model):   0.0573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9624
 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):  1.87E-005 Pa (1.4E-007 mm Hg)
  Log Koa (Koawin est  ): 13.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.161 
       Octanol/air (Koa) model:  5.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.853 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1801 E-12 cm3/molecule-sec
      Half-Life =     0.623 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.471 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  722.5
      Log Koc:  2.859 

 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 = 0.691 (BCF = 4.913)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.332E+010  hours   (5.552E+008 days)
    Half-Life from Model Lake : 1.454E+011  hours   (6.057E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       6.86e-006       14.9         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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