ChemSpider 2D Image | 4-[(3-Chloro-1-benzothiophen-2-yl)carbonyl]-3,4-dihydro-2(1H)-quinoxalinone | C17H11ClN2O2S

4-[(3-Chloro-1-benzothiophen-2-yl)carbonyl]-3,4-dihydro-2(1H)-quinoxalinone

  • Molecular FormulaC17H11ClN2O2S
  • Average mass342.799 Da
  • Monoisotopic mass342.022980 Da
  • ChemSpider ID4458852

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

2(1H)-Quinoxalinone, 4-[(3-chlorobenzo[b]thien-2-yl)carbonyl]-3,4-dihydro- [ACD/Index Name]
4-[(3-Chlor-1-benzothiophen-2-yl)carbonyl]-3,4-dihydro-2(1H)-chinoxalinon [German] [ACD/IUPAC Name]
4-[(3-Chloro-1-benzothiophen-2-yl)carbonyl]-3,4-dihydro-2(1H)-quinoxalinone [ACD/IUPAC Name]
4-[(3-Chloro-1-benzothiophén-2-yl)carbonyl]-3,4-dihydro-2(1H)-quinoxalinone [French] [ACD/IUPAC Name]
4-(3-chloro-1-benzothiophene-2-carbonyl)-1,2,3,4-tetrahydroquinoxalin-2-one
4-(3-chloro-1-benzothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one
4-(3-chlorobenzo[b]thiophene-2-carbonyl)-3,4-dihydroquinoxalin-2(1H)-one
4-[(3-chloro-1-benzothien-2-yl)carbonyl]-3,4-dihydro-2(1H)-quinoxalinone
4-[(3-chloro-1-benzothien-2-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one
4-[(3-chloro-1-benzothiophen-2-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3861/0163993 [DBID]
ZINC04727429 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 607.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.4±31.5 °C
    Index of Refraction: 1.718
    Molar Refractivity: 91.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 282.57
    ACD/KOC (pH 5.5): 1977.51
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 282.58
    ACD/KOC (pH 7.4): 1977.55
    Polar Surface Area: 78 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 64.3±3.0 dyne/cm
    Molar Volume: 232.4±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-012  (Modified Grain method)
    Subcooled liquid VP: 5.63E-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):  19.88
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.475 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.491E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -9.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8222
   Biowin2 (Non-Linear Model)     :   0.8188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1266  (months      )
   Biowin4 (Primary Survey Model) :   3.5987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0372
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5854
 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):  7.51E-008 Pa (5.63E-010 mm Hg)
  Log Koa (Koawin est  ): 12.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40 
       Octanol/air (Koa) model:  0.475 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7951 E-12 cm3/molecule-sec
      Half-Life =     0.601 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.213 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    :  4350
      Log Koc:  3.639 

 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 = 1.588 (BCF = 38.68)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.187E+007  hours   (3.828E+006 days)
    Half-Life from Model Lake : 1.002E+009  hours   (4.176E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.0872          14.4         1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.283           1.3e+004     0          
     Persistence Time: 2.27e+003 hr

    Click to predict properties on the Chemicalize site


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