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Search term: MF = 'C_{22}H_{18}N_{2}O_{5}S'
ChemSpider 2D Image | N-(3-acetyl-2-methyl-5-benzofuranyl)-N-(8-quinolinylsulfonyl)acetamide | C22H18N2O5S

N-(3-acetyl-2-methyl-5-benzofuranyl)-N-(8-quinolinylsulfonyl)acetamide

  • Molecular FormulaC22H18N2O5S
  • Average mass422.454 Da
  • Monoisotopic mass422.093628 Da
  • ChemSpider ID1598258

More details:

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

Acetamide, N-(3-acetyl-2-methyl-5-benzofuranyl)-N-(8-quinolinylsulfonyl)- [ACD/Index Name]
N-(3-Acetyl-2-methyl-1-benzofuran-5-yl)-N-(8-chinolinylsulfonyl)acetamid [German] [ACD/IUPAC Name]
N-(3-Acétyl-2-méthyl-1-benzofuran-5-yl)-N-(8-quinoléinylsulfonyl)acétamide [French] [ACD/IUPAC Name]
N-(3-Acetyl-2-methyl-1-benzofuran-5-yl)-N-(8-quinolinylsulfonyl)acetamide [ACD/IUPAC Name]
N-(3-acetyl-2-methyl-5-benzofuranyl)-N-(8-quinolinylsulfonyl)acetamide
701281-11-0 [RN]
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(quinolin-8-ylsulfonyl)acetamide
N-(3-ACETYL-2-METHYL-1-BENZOFURAN-5-YL)-N-(QUINOLINE-8-SULFONYL)ACETAMIDE
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-quinolin-8-ylsulfonylacetamide
N-(3-acetyl-2-methylbenzofuran-5-yl)-N-(quinolin-8-ylsulfonyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-390/42708504 [DBID]
ZINC02685469 [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: 628.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±3.0 kJ/mol
    Flash Point: 334.1±34.3 °C
    Index of Refraction: 1.669
    Molar Refractivity: 112.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 73.71
    ACD/KOC (pH 5.5): 755.74
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.72
    ACD/KOC (pH 7.4): 755.81
    Polar Surface Area: 106 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 62.4±3.0 dyne/cm
    Molar Volume: 302.8±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-014  (Modified Grain method)
    Subcooled liquid VP: 2.76E-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):  0.6237
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.035 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.437E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -14.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6079
   Biowin2 (Non-Linear Model)     :   0.0539
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1683  (months      )
   Biowin4 (Primary Survey Model) :   3.1475  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3107
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9456
 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):  3.68E-009 Pa (2.76E-011 mm Hg)
  Log Koa (Koawin est  ): 17.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  815 
       Octanol/air (Koa) model:  2.47E+004 
   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 =  78.3117 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.639 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    :  1.667E+005
      Log Koc:  5.222 

 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 = 0.661 (BCF = 4.584)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.837E+012  hours   (2.849E+011 days)
    Half-Life from Model Lake : 7.459E+013  hours   (3.108E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       5.48e-005       3.28         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.208           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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