ChemSpider 2D Image | Methyl 5-ethyl-2-({[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl](methyl)carbamothioyl}amino)-3-thiophenecarboxylate | C17H24N4O2S2

Methyl 5-ethyl-2-({[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl](methyl)carbamothioyl}amino)-3-thiophenecarboxylate

  • Molecular FormulaC17H24N4O2S2
  • Average mass380.528 Da
  • Monoisotopic mass380.134064 Da
  • ChemSpider ID3705746

More details:

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

3-Thiophenecarboxylic acid, 5-ethyl-2-[[[[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]methylamino]thioxomethyl]amino]-, methyl ester [ACD/Index Name]
5-Éthyl-2-({[(1-éthyl-5-méthyl-1H-pyrazol-4-yl)méthyl](méthyl)carbamothioyl}amino)-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-ethyl-2-({[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl](methyl)carbamothioyl}amino)-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-5-ethyl-2-({[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl](methyl)carbamothioyl}amino)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
5-Ethyl-2-[3-(1-ethyl-5-methyl-1H-pyrazol-4-ylmethyl)-3-methyl-thioureido]-thiophene-3-carboxylic acid methyl ester
methyl 5-ethyl-2-({[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl](methyl)carbamothioyl}amino)thiophene-3-carboxylate
METHYL 5-ETHYL-2-({[(1-ETHYL-5-METHYLPYRAZOL-4-YL)METHYL](METHYL)CARBAMOTHIOYL}AMINO)THIOPHENE-3-CARBOXYLATE
methyl 5-ethyl-2-({[[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl](methyl)amino]carbonothioyl}amino)-3-thiophenecarboxylate
methyl 5-ethyl-2-(3-((1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl)-3-methylthioureido)thiophene-3-carboxylate
methyl 5-ethyl-2-[({[(1-ethyl-5-methylpyrazol-4-yl)methyl]methylamino}thioxomethyl)amino]thiophene-3-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 519.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 268.0±32.9 °C
    Index of Refraction: 1.619
    Molar Refractivity: 106.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 846.14
    ACD/KOC (pH 5.5): 4335.23
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 846.42
    ACD/KOC (pH 7.4): 4336.68
    Polar Surface Area: 120 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 42.8±7.0 dyne/cm
    Molar Volume: 302.8±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7E-010  (Modified Grain method)
    Subcooled liquid VP: 5.86E-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):  29.51
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52573 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.188E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -9.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0601
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2946  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0480
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5440
 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):  7.81E-006 Pa (5.86E-008 mm Hg)
  Log Koa (Koawin est  ): 13.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.384 
       Octanol/air (Koa) model:  7.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.7466 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.652 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  357.9
      Log Koc:  2.554 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.135 (BCF = 136.4)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.07E+008  hours   (1.279E+007 days)
    Half-Life from Model Lake : 3.349E+009  hours   (1.396E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.000584        1.3          1000       
   Water     11.4            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.27            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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