ChemSpider 2D Image | 4-(Chloroacetyl)-3,4-dihydro-2(1H)-quinoxalinone | C10H9ClN2O2

4-(Chloroacetyl)-3,4-dihydro-2(1H)-quinoxalinone

  • Molecular FormulaC10H9ClN2O2
  • Average mass224.644 Da
  • Monoisotopic mass224.035248 Da
  • ChemSpider ID2398440

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

2(1H)-Quinoxalinone, 4-(2-chloroacetyl)-3,4-dihydro- [ACD/Index Name]
4-(2-chloroacetyl)-3,4-dihydro-1h-quinoxalin-2-one
4-(2-Chloroacetyl)-3,4-dihydro-2(1H)-quinoxalinone
4-(2-Chloroacétyl)-3,4-dihydro-2(1H)-quinoxalinone [French] [ACD/IUPAC Name]
4-(2-chloroacetyl)-3,4-dihydroquinoxalin-2(1H)-one
4-(Chloracetyl)-3,4-dihydro-2(1H)-chinoxalinon [German] [ACD/IUPAC Name]
4-(Chloroacetyl)-3,4-dihydro-2(1H)-quinoxalinone [ACD/IUPAC Name]
4-(Chloroacetyl)-3,4-dihydroquinoxalin-2(1H)-one
436088-67-4 [RN]
[436088-67-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3724/0157808 [DBID]
BAS 03247174 [DBID]
MFCD00522774 [DBID]
ZINC03886029 [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: 518.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 267.3±28.7 °C
    Index of Refraction: 1.591
    Molar Refractivity: 54.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.54
    ACD/LogD (pH 5.5): 1.02
    ACD/BCF (pH 5.5): 3.51
    ACD/KOC (pH 5.5): 85.54
    ACD/LogD (pH 7.4): 1.02
    ACD/BCF (pH 7.4): 3.51
    ACD/KOC (pH 7.4): 85.54
    Polar Surface Area: 49 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 162.5±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) =  0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-008  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  1561
       log Kow used: 0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9515.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.480E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.01  (KowWin est)
  Log Kaw used:  -7.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9495
   Biowin2 (Non-Linear Model)     :   0.9661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8339  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4002
   Biowin6 (MITI Non-Linear Model):   0.1570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7901
 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):  0.000213 Pa (1.6E-006 mm Hg)
  Log Koa (Koawin est  ): 7.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  1.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.337 
       Mackay model           :  0.529 
       Octanol/air (Koa) model:  0.000916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6336 E-12 cm3/molecule-sec
      Half-Life =     1.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.323 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.433 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.82
      Log Koc:  1.939 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.637E+006  hours   (6.822E+004 days)
    Half-Life from Model Lake : 1.786E+007  hours   (7.442E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0123          26.6         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 977 hr

    Click to predict properties on the Chemicalize site


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