ChemSpider 2D Image | N-{[5-(4-Chlorophenyl)-2-furyl]methyl}-N-(1,1-dioxidotetrahydro-3-thiophenyl)butanamide | C19H22ClNO4S

N-{[5-(4-Chlorophenyl)-2-furyl]methyl}-N-(1,1-dioxidotetrahydro-3-thiophenyl)butanamide

  • Molecular FormulaC19H22ClNO4S
  • Average mass395.900 Da
  • Monoisotopic mass395.095795 Da
  • ChemSpider ID12260543

More details:

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

Butanamide, N-[[5-(4-chlorophenyl)-2-furanyl]methyl]-N-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
N-{[5-(4-Chlorophenyl)-2-furyl]methyl}-N-(1,1-dioxidotetrahydro-3-thiophenyl)butanamide [ACD/IUPAC Name]
N-{[5-(4-Chlorophenyl)-2-furyl]methyl}-N-(1,1-dioxidotetrahydrothiophen-3-yl)butanamide
N-{[5-(4-Chlorophényl)-2-furyl]méthyl}-N-(1,1-dioxydotétrahydro-3-thiophényl)butanamide [French] [ACD/IUPAC Name]
N-{[5-(4-Chlorphenyl)-2-furyl]methyl}-N-(1,1-dioxidotetrahydro-3-thiophenyl)butanamid [German] [ACD/IUPAC Name]
879763-50-5 [RN]
N-(1,1-dioxothiolan-3-yl)-N-{[5-(4-chlorophenyl)(2-furyl)]methyl}butanamide
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-(1,1-dioxothiolan-3-yl)butanamide
N-{[5-(4-chlorophenyl)furan-2-yl]methyl}-N-(1,1-dioxidotetrahydrothiophen-3-yl)butanamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 610.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 323.2±31.5 °C
    Index of Refraction: 1.603
    Molar Refractivity: 101.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 85.48
    ACD/KOC (pH 5.5): 840.31
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 85.48
    ACD/KOC (pH 7.4): 840.32
    Polar Surface Area: 76 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 56.7±5.0 dyne/cm
    Molar Volume: 294.6±5.0 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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-011  (Modified Grain method)
    Subcooled liquid VP: 5.13E-009 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):  12.16
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.538E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -11.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5868
   Biowin2 (Non-Linear Model)     :   0.1259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0635  (months      )
   Biowin4 (Primary Survey Model) :   3.3166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1684
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0622
 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):  6.84E-007 Pa (5.13E-009 mm Hg)
  Log Koa (Koawin est  ): 14.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39 
       Octanol/air (Koa) model:  145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.9168 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.189 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.412E+005
      Log Koc:  5.150 

 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 = 1.488 (BCF = 30.75)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.059E+010  hours   (1.691E+009 days)
    Half-Life from Model Lake : 4.428E+011  hours   (1.845E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       3.89e-005       2.38         1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.201           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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