ChemSpider 2D Image | (2E)-3-(3,4-Dimethoxyphenyl)-N-({2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]hydrazino}carbothioyl)acrylamide | C17H19N5O4S

(2E)-3-(3,4-Dimethoxyphenyl)-N-({2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]hydrazino}carbothioyl)acrylamide

  • Molecular FormulaC17H19N5O4S
  • Average mass389.429 Da
  • Monoisotopic mass389.115784 Da
  • ChemSpider ID1507273

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(3,4-Dimethoxyphenyl)-N-({2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]hydrazino}carbonothioyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(3,4-Dimethoxyphenyl)-N-({2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]hydrazino}carbonothioyl)acrylamide [ACD/IUPAC Name]
(2E)-3-(3,4-Diméthoxyphényl)-N-({2-[(1-méthyl-1H-pyrazol-5-yl)carbonyl]hydrazino}carbonothioyl)acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(3,4-Dimethoxyphenyl)-N-({2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]hydrazino}carbothioyl)acrylamide
1H-Pyrazole-5-carboxylic acid, 1-methyl-, 2-[[[(2E)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]amino]thioxomethyl]hydrazide [ACD/Index Name]
(2E)-3-(3,4-dimethoxyphenyl)-N-({2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]hydrazinyl}carbonothioyl)prop-2-enamide
(E)-3-(3,4-dimethoxyphenyl)-N-[[(2-methylpyrazole-3-carbonyl)amino]carbamothioyl]prop-2-enamide
1164520-22-2 [RN]
3-(3,4-Dimethoxy-phenyl)-N-[N'-(2-methyl-2H-pyrazole-3-carbonyl)-hydrazinocarbothioyl]-acrylamide

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

BAS 01555534 [DBID]
MLS000526959 [DBID]
SMR000117433 [DBID]
ZINC02370636 [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: 1.624
    Molar Refractivity: 103.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.81
    ACD/LogD (pH 5.5): 0.39
    ACD/BCF (pH 5.5): 1.16
    ACD/KOC (pH 5.5): 38.45
    ACD/LogD (pH 7.4): -0.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 15.12
    Polar Surface Area: 139 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 48.1±7.0 dyne/cm
    Molar Volume: 292.4±7.0 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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-014  (Modified Grain method)
    Subcooled liquid VP: 6.29E-012 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):  471.2
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  772.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.087E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -15.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0361
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1681  (months      )
   Biowin4 (Primary Survey Model) :   3.6456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2476
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2387
 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):  8.39E-010 Pa (6.29E-012 mm Hg)
  Log Koa (Koawin est  ): 16.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E+003 
       Octanol/air (Koa) model:  2.45E+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 = 145.8405 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 148.5005 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.880 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.864 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138.3
      Log Koc:  2.141 

 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 = 0.092 (BCF = 1.235)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.393E+014  hours   (1.83E+013 days)
    Half-Life from Model Lake : 4.792E+015  hours   (1.997E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       7.79e-006       1.65         1000       
   Water     42.9            1.44e+003    1000       
   Soil      57              2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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