ChemSpider 2D Image | N-Benzyl-3-(7-chloro-4-isobutyl-3-oxo-3,4-dihydro-2-quinoxalinyl)-N-ethylpropanamide | C24H28ClN3O2

N-Benzyl-3-(7-chloro-4-isobutyl-3-oxo-3,4-dihydro-2-quinoxalinyl)-N-ethylpropanamide

  • Molecular FormulaC24H28ClN3O2
  • Average mass425.951 Da
  • Monoisotopic mass425.187012 Da
  • ChemSpider ID6339580

More details:

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

2-Quinoxalinepropanamide, 7-chloro-N-ethyl-3,4-dihydro-4-(2-methylpropyl)-3-oxo-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-3-(7-chlor-4-isobutyl-3-oxo-3,4-dihydro-2-chinoxalinyl)-N-ethylpropanamid [German] [ACD/IUPAC Name]
N-Benzyl-3-(7-chloro-4-isobutyl-3-oxo-3,4-dihydro-2-quinoxalinyl)-N-ethylpropanamide [ACD/IUPAC Name]
N-Benzyl-3-(7-chloro-4-isobutyl-3-oxo-3,4-dihydro-2-quinoxalinyl)-N-éthylpropanamide [French] [ACD/IUPAC Name]
N-Benzyl-3-(7-chloro-4-isobutyl-3-oxo-3,4-dihydroquinoxalin-2-yl)-N-ethylpropanamide
883461-32-3 [RN]
AC1OYB4L
AGN-PC-0M7CYP
AKOS002921348
MCULE-8044606960
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06670251 [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: 599.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.3±3.0 kJ/mol
    Flash Point: 316.4±32.9 °C
    Index of Refraction: 1.593
    Molar Refractivity: 122.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 4.69
    ACD/BCF (pH 5.5): 2146.36
    ACD/KOC (pH 5.5): 8441.67
    ACD/LogD (pH 7.4): 4.69
    ACD/BCF (pH 7.4): 2146.36
    ACD/KOC (pH 7.4): 8441.69
    Polar Surface Area: 53 Å2
    Polarizability: 48.5±0.5 10-24cm3
    Surface Tension: 42.7±7.0 dyne/cm
    Molar Volume: 360.7±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-012  (Modified Grain method)
    Subcooled liquid VP: 4.68E-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):  0.08224
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1257 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.315E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -8.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9818
   Biowin2 (Non-Linear Model)     :   0.9080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9983  (months      )
   Biowin4 (Primary Survey Model) :   3.5483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1486
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1018
 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):  6.24E-008 Pa (4.68E-010 mm Hg)
  Log Koa (Koawin est  ): 14.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.1 
       Octanol/air (Koa) model:  34.2 
   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 = 122.6086 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.047 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   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    :  8.619E+005
      Log Koc:  5.935 

 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 = 3.276 (BCF = 1886)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.757E+007  hours   (1.982E+006 days)
    Half-Life from Model Lake :  5.19E+008  hours   (2.162E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.0317          2.05         1000       
   Water     7.33            1.44e+003    1000       
   Soil      61.1            2.88e+003    1000       
   Sediment  31.6            1.3e+004     0          
     Persistence Time: 2.57e+003 hr

    Click to predict properties on the Chemicalize site


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