ChemSpider 2D Image | 4-{4-[(4-methyl-1-piperazinyl)sulfonyl]anilino}-4-oxo-2-butenoic acid | C15H19N3O5S

4-{4-[(4-methyl-1-piperazinyl)sulfonyl]anilino}-4-oxo-2-butenoic acid

  • Molecular FormulaC15H19N3O5S
  • Average mass353.393 Da
  • Monoisotopic mass353.104553 Da
  • ChemSpider ID1031799

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-({4-[(4-Methyl-1-piperazinyl)sulfonyl]phenyl}amino)-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-({4-[(4-Methyl-1-piperazinyl)sulfonyl]phenyl}amino)-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 4-[[4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]amino]-4-oxo-, (2E)- [ACD/Index Name]
4-{4-[(4-methyl-1-piperazinyl)sulfonyl]anilino}-4-oxo-2-butenoic acid
Acide (2E)-4-({4-[(4-méthyl-1-pipérazinyl)sulfonyl]phényl}amino)-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
(2E)-3-({4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}CARBAMOYL)PROP-2-ENOIC ACID
(2E)-3-(N-{4-[(4-methylpiperazinyl)sulfonyl]phenyl}carbamoyl)prop-2-enoic acid
(2E)-3-{[4-(4-METHYLPIPERAZIN-1-YLSULFONYL)PHENYL]CARBAMOYL}PROP-2-ENOIC ACID
(2E)-4-({4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}amino)-4-oxobut-2-enoic acid
(E)-4-((4-((4-methylpiperazin-1-yl)sulfonyl)phenyl)amino)-4-oxobut-2-enoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.624
    Molar Refractivity: 88.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.29
    ACD/LogD (pH 5.5): -1.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.81
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 115 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 64.3±3.0 dyne/cm
    Molar Volume: 250.2±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-014  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  838.9
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6808e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.037E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -19.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6569
   Biowin2 (Non-Linear Model)     :   0.2895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4738  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0083
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7083
 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):  4.51E-009 Pa (3.38E-011 mm Hg)
  Log Koa (Koawin est  ): 20.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  666 
       Octanol/air (Koa) model:  3.52E+007 
   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 = 126.5500 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 127.4810 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.014 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.007 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   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    :  58.05
      Log Koc:  1.764 

 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: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.591E+017  hours   (2.746E+016 days)
    Half-Life from Model Lake :  7.19E+018  hours   (2.996E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.5e-009        2.02         1000       
   Water     40.8            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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