ChemSpider 2D Image | Ethyl 4-(2-quinoxalinylamino)benzoate | C17H15N3O2

Ethyl 4-(2-quinoxalinylamino)benzoate

  • Molecular FormulaC17H15N3O2
  • Average mass293.320 Da
  • Monoisotopic mass293.116425 Da
  • ChemSpider ID1223985

More details:

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

361390-39-8 [RN]
4-(2-Quinoxalinylamino)benzoate d'éthyle [French] [ACD/IUPAC Name]
4-(2-Quinoxalinylamino)benzoic acid ethyl ester
Benzoic acid, 4-(2-quinoxalinylamino)-, ethyl ester [ACD/Index Name]
Ethyl 4-(2-quinoxalinylamino)benzoate [ACD/IUPAC Name]
Ethyl 4-(quinoxalin-2-ylamino)benzoate
Ethyl-4-(2-chinoxalinylamino)benzoat [German] [ACD/IUPAC Name]
4-(quinoxalin-2-ylamino)benzoic acid ethyl ester
ethyl 4-(2-quinoxalinylamino)benzenecarboxylate
ethyl 4-[(quinoxalin-2-yl)amino]benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01396292 [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: 463.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 234.2±27.3 °C
    Index of Refraction: 1.670
    Molar Refractivity: 86.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 592.08
    ACD/KOC (pH 5.5): 3357.79
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 592.17
    ACD/KOC (pH 7.4): 3358.31
    Polar Surface Area: 64 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 58.5±3.0 dyne/cm
    Molar Volume: 230.4±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-008  (Modified Grain method)
    Subcooled liquid VP: 1.15E-006 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):  5.226
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.950E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -10.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5483
   Biowin2 (Non-Linear Model)     :   0.7342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5562  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1493
   Biowin6 (MITI Non-Linear Model):   0.0395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1823
 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):  0.000153 Pa (1.15E-006 mm Hg)
  Log Koa (Koawin est  ): 14.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0196 
       Octanol/air (Koa) model:  124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.414 
       Mackay model           :  0.61 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.3624 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.512 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1963
      Log Koc:  3.293 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.285E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.125  years  
  Kb Half-Life at pH 7:      51.250  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.374 (BCF = 236.8)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.111E+009  hours   (8.796E+007 days)
    Half-Life from Model Lake : 2.303E+010  hours   (9.596E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       6.69e-006       1.29         1000       
   Water     11              900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.52            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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