ChemSpider 2D Image | N-benzyl-2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetamide | C17H17N3O2

N-benzyl-2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetamide

  • Molecular FormulaC17H17N3O2
  • Average mass295.336 Da
  • Monoisotopic mass295.132080 Da
  • ChemSpider ID2118385

More details:

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

1,2,3,4-Tetrahydro-3-oxo-N-(phenylmethyl)-2-quinoxalineacetamide
2-Quinoxalineacetamide, 1,2,3,4-tetrahydro-3-oxo-N-(phenylmethyl)- [ACD/Index Name]
36932-43-1 [RN]
N-Benzyl-2-(3-oxo-1,2,3,4-tetrahydro-2-chinoxalinyl)acetamid [German] [ACD/IUPAC Name]
N-Benzyl-2-(3-oxo-1,2,3,4-tetrahydro-2-quinoxalinyl)acetamide [ACD/IUPAC Name]
N-Benzyl-2-(3-oxo-1,2,3,4-tétrahydro-2-quinoxalinyl)acétamide [French] [ACD/IUPAC Name]
N-benzyl-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide
N-Benzyl-2-(3-oxo-1,2,3,4-tetrahydro-quinoxalin-2-yl)-acetamide
N-benzyl-2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetamide
2-(3-oxo(1,2,4-trihydroquinoxalin-2-yl))-N-benzylacetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00651554 [DBID]
AF-399/34136046 [DBID]
BAS 02566828 [DBID]
BIM-0017610.P001 [DBID]
CBMicro_017807 [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: 627.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 247.5±31.7 °C
    Index of Refraction: 1.589
    Molar Refractivity: 82.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.04
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 9.29
    ACD/KOC (pH 5.5): 171.50
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 9.32
    ACD/KOC (pH 7.4): 172.03
    Polar Surface Area: 70 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 245.5±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-012  (Modified Grain method)
    Subcooled liquid VP: 6.96E-010 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):  1436
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  756.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.497E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -13.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9216
   Biowin2 (Non-Linear Model)     :   0.9835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3251  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0092
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1601
 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):  9.28E-008 Pa (6.96E-010 mm Hg)
  Log Koa (Koawin est  ): 14.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.3 
       Octanol/air (Koa) model:  44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.9944 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.395 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4740
      Log Koc:  3.676 

 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 = 0.165 (BCF = 1.462)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.59E+011  hours   (2.329E+010 days)
    Half-Life from Model Lake : 6.098E+012  hours   (2.541E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       4.69e-005       2.79         1000       
   Water     39.2            900          1000       
   Soil      60.7            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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