ChemSpider 2D Image | (2E)-3-(4-Methoxyphenyl)-N-[(4-methyl-1-piperazinyl)carbonothioyl]acrylamide | C16H21N3O2S

(2E)-3-(4-Methoxyphenyl)-N-[(4-methyl-1-piperazinyl)carbonothioyl]acrylamide

  • Molecular FormulaC16H21N3O2S
  • Average mass319.422 Da
  • Monoisotopic mass319.135437 Da
  • ChemSpider ID710490

  • Double-bond stereo - Double-bond stereo

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

(2E)-3-(4-Methoxyphenyl)-N-[(4-methyl-1-piperazinyl)carbonothioyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(4-Methoxyphenyl)-N-[(4-methyl-1-piperazinyl)carbonothioyl]acrylamide [ACD/IUPAC Name]
(2E)-3-(4-Méthoxyphényl)-N-[(4-méthyl-1-pipérazinyl)carbonothioyl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-(4-methoxyphenyl)-N-[(4-methyl-1-piperazinyl)thioxomethyl]-, (2E)- [ACD/Index Name]
(2E)-3-(4-methoxyphenyl)-N-[(4-methylpiperazin-1-yl)carbonothioyl]acrylamide
(2E)-3-(4-methoxyphenyl)-N-[(4-methylpiperazin-1-yl)carbonothioyl]prop-2-enamide
(2E)-3-(4-methoxyphenyl)-N-[(4-methylpiperazinyl)thioxomethyl]prop-2-enamide
(E)-3-(4-methoxyphenyl)-N-(4-methylpiperazine-1-carbothioyl)prop-2-enamide
(E)-3-(4-methoxyphenyl)-N-[(4-methyl-1-piperazinyl)carbothioyl]-2-propenamide
3-(4-Methoxy-phenyl)-N-(4-methyl-piperazine-1-carbothioyl)-acrylamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40200357 [DBID]
BAS 00435539 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.621
    Molar Refractivity: 92.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.61
    ACD/LogD (pH 5.5): 0.74
    ACD/BCF (pH 5.5): 1.66
    ACD/KOC (pH 5.5): 36.67
    ACD/LogD (pH 7.4): 1.20
    ACD/BCF (pH 7.4): 4.78
    ACD/KOC (pH 7.4): 105.54
    Polar Surface Area: 77 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 263.0±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-010  (Modified Grain method)
    Subcooled liquid VP: 5.11E-008 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):  379.8
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  260.86 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.551E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -13.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9424
   Biowin2 (Non-Linear Model)     :   0.9798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0719  (months      )
   Biowin4 (Primary Survey Model) :   3.5869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2505
   Biowin6 (MITI Non-Linear Model):   0.0513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3645
 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):  6.81E-006 Pa (5.11E-008 mm Hg)
  Log Koa (Koawin est  ): 15.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.44 
       Octanol/air (Koa) model:  256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.2877 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 224.9477 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.577 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.571 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]
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1184
      Log Koc:  3.073 

 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 = 0.558 (BCF = 3.615)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.046E+012  hours   (4.36E+010 days)
    Half-Life from Model Lake : 1.142E+013  hours   (4.756E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       2.14e-007       1.11         1000       
   Water     31.7            1.44e+003    1000       
   Soil      68.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.58e+003 hr

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