ChemSpider 2D Image | (2E)-3-(2-Furyl)-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}acrylamide | C19H22N2O4S

(2E)-3-(2-Furyl)-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}acrylamide

  • Molecular FormulaC19H22N2O4S
  • Average mass374.454 Da
  • Monoisotopic mass374.130035 Da
  • ChemSpider ID1006991

  • Double-bond stereo - Double-bond stereo

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

(2E)-3-(2-Furyl)-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}acrylamide [ACD/IUPAC Name]
(2E)-3-(2-Furyl)-N-{4-[(4-methylpiperidin-1-yl)sulfonyl]phenyl}acrylamide
2-Propenamide, 3-(2-furanyl)-N-[4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]-, (2E)- [ACD/Index Name]
(2E)-3-(2-furyl)-N-{4-[(4-methylpiperidyl)sulfonyl]phenyl}prop-2-enamide
(2E)-3-(FURAN-2-YL)-N-[4-(4-METHYLPIPERIDIN-1-YLSULFONYL)PHENYL]PROP-2-ENAMIDE
(2E)-3-(furan-2-yl)-N-{4-[(4-methylpiperidin-1-yl)sulfonyl]phenyl}prop-2-enamide
(E)-3-(2-furyl)-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}-2-propenamide
(E)-3-(furan-2-yl)-N-(4-((4-methylpiperidin-1-yl)sulfonyl)phenyl)acrylamide
(E)-3-(furan-2-yl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
2-Propenamide, 3-(2-furanyl)-N-[4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00955297 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.607
    Molar Refractivity: 99.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 261.89
    ACD/KOC (pH 5.5): 1872.79
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 261.88
    ACD/KOC (pH 7.4): 1872.77
    Polar Surface Area: 88 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 289.5±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-012  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  1.734
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.954 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.458E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -11.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7794
   Biowin2 (Non-Linear Model)     :   0.5945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3175  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1136
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0670
 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):  1.39E-007 Pa (1.04E-009 mm Hg)
  Log Koa (Koawin est  ): 15.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.6 
       Octanol/air (Koa) model:  780 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.2329 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  96.8929 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.362 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.325 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.201E+004
      Log Koc:  4.505 

 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 = 2.369 (BCF = 234.1)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.507E+010  hours   (6.278E+008 days)
    Half-Life from Model Lake : 1.644E+011  hours   (6.848E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.00073         2.47         1000       
   Water     11              900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.53            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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