ChemSpider 2D Image | 4-{[(2,4-Dimethoxyphenyl)carbamothioyl]amino}-1-methyl-1H-pyrazole-5-carboxamide | C14H17N5O3S

4-{[(2,4-Dimethoxyphenyl)carbamothioyl]amino}-1-methyl-1H-pyrazole-5-carboxamide

  • Molecular FormulaC14H17N5O3S
  • Average mass335.382 Da
  • Monoisotopic mass335.105194 Da
  • ChemSpider ID841133

More details:

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

1H-Pyrazole-5-carboxamide, 4-[[[(2,4-dimethoxyphenyl)amino]thioxomethyl]amino]-1-methyl- [ACD/Index Name]
4-{[(2,4-Dimethoxyphenyl)carbamothioyl]amino}-1-methyl-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
4-{[(2,4-Dimethoxyphenyl)carbamothioyl]amino}-1-methyl-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
4-{[(2,4-Diméthoxyphényl)carbamothioyl]amino}-1-méthyl-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
4-({[(2,4-dimethoxyphenyl)amino]carbonothioyl}amino)-1-methyl-1H-pyrazole-5-carboxamide
4-({[(2,4-dimethoxyphenyl)amino]thioxomethyl}amino)-1-methylpyrazole-5-carboxamide
4-[(2,4-dimethoxyphenyl)carbamothioylamino]-2-methylpyrazole-3-carboxamide
4-[3-(2,4-Dimethoxy-phenyl)-thioureido]-2-methyl-2H-pyrazole-3-carboxylic acid amide
957485-71-1 [RN]
MFCD05990745

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

ZINC00610873 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 545.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 283.5±32.9 °C
    Index of Refraction: 1.652
    Molar Refractivity: 87.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -0.10
    ACD/LogD (pH 5.5): 0.84
    ACD/BCF (pH 5.5): 2.58
    ACD/KOC (pH 5.5): 68.50
    ACD/LogD (pH 7.4): 0.84
    ACD/BCF (pH 7.4): 2.57
    ACD/KOC (pH 7.4): 68.47
    Polar Surface Area: 136 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 50.2±7.0 dyne/cm
    Molar Volume: 239.0±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-011  (Modified Grain method)
    Subcooled liquid VP: 4.36E-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):  506.8
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.569E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -16.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2720
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2334  (months      )
   Biowin4 (Primary Survey Model) :   3.9290  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3922
   Biowin6 (MITI Non-Linear Model):   0.0997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5641
 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):  5.81E-007 Pa (4.36E-009 mm Hg)
  Log Koa (Koawin est  ): 17.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.16 
       Octanol/air (Koa) model:  1.43E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.7952 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.2
      Log Koc:  1.120 

 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 = 0.360 (BCF = 2.288)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.062E+015  hours   (4.423E+013 days)
    Half-Life from Model Lake : 1.158E+016  hours   (4.825E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.95e-009       1.26         1000       
   Water     37.1            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

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