ChemSpider 2D Image | MFCD00583298 | C18H18N4O4

MFCD00583298

  • Molecular FormulaC18H18N4O4
  • Average mass354.360 Da
  • Monoisotopic mass354.132813 Da
  • ChemSpider ID2115019

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

2-Quinoxalineacetamide, N-(2-ethoxyphenyl)-1,2,3,4-tetrahydro-1-nitroso-3-oxo- [ACD/Index Name]
MFCD00583298
N-(2-Ethoxyphenyl)-2-(1-nitroso-3-oxo-1,2,3,4-tetrahydro-2-chinoxalinyl)acetamid [German] [ACD/IUPAC Name]
N-(2-Ethoxyphenyl)-2-(1-nitroso-3-oxo-1,2,3,4-tetrahydro-2-quinoxalinyl)acetamide [ACD/IUPAC Name]
N-(2-Éthoxyphényl)-2-(1-nitroso-3-oxo-1,2,3,4-tétrahydro-2-quinoxalinyl)acétamide [French] [ACD/IUPAC Name]
N-(2-ethoxyphenyl)-2-(1-nitroso-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide
348078-57-9 [RN]
N-(2-ETHOXY-PH)-2-(1-NITROSO-3-OXO-1,2,3,4-TETRAHYDRO-QUINOXALIN-2-YL)-ACETAMIDE
N-(2-ethoxyphenyl)-2-(1-nitroso-3-oxo(1,2,4-trihydroquinoxalin-2-yl))acetamide
N-(2-Ethoxy-phenyl)-2-(1-nitroso-3-oxo-1,2,3,4-tetrahydro-quinoxalin-2-yl)-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00523653 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 652.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.1±3.0 kJ/mol
    Flash Point: 348.4±31.5 °C
    Index of Refraction: 1.652
    Molar Refractivity: 94.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 28.62
    ACD/KOC (pH 5.5): 383.94
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.62
    ACD/KOC (pH 7.4): 383.97
    Polar Surface Area: 100 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 55.4±7.0 dyne/cm
    Molar Volume: 259.1±7.0 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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-014  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  255.7
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.094E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -13.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6066
   Biowin2 (Non-Linear Model)     :   0.9128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8644  (months      )
   Biowin4 (Primary Survey Model) :   3.8429  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0793
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8732
 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):  3.36E-009 Pa (2.52E-011 mm Hg)
  Log Koa (Koawin est  ): 15.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  893 
       Octanol/air (Koa) model:  460 
   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 =  79.4227 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.616 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    :  1.495E+004
      Log Koc:  4.175 

 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 = 0.524 (BCF = 3.344)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.174E+012  hours   (9.058E+010 days)
    Half-Life from Model Lake : 2.371E+013  hours   (9.881E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000313        3.23         1000       
   Water     32.6            1.44e+003    1000       
   Soil      67.3            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.55e+003 hr

    Click to predict properties on the Chemicalize site


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