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

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

  • Molecular FormulaC17H24N4O2S2
  • Average mass380.528 Da
  • Monoisotopic mass380.134064 Da
  • ChemSpider ID4356226

More details:

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

3-Thiophenecarboxylic acid, 4-ethyl-2-[[[[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]amino]thioxomethyl]amino]-5-methyl-, methyl ester [ACD/Index Name]
4-Éthyl-2-({[(1-éthyl-5-méthyl-1H-pyrazol-4-yl)méthyl]carbamothioyl}amino)-5-méthyl-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-ethyl-2-({[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]carbamothioyl}amino)-5-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-4-ethyl-2-({[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]carbamothioyl}amino)-5-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
4-Ethyl-2-[3-(1-ethyl-5-methyl-1H-pyrazol-4-ylmethyl)-thioureido]-5-methyl-thiophene-3-carboxylic acid methyl ester
methyl 4-ethyl-2-({[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]carbamothioyl}amino)-5-methylthiophene-3-carboxylate
METHYL 4-ETHYL-2-({[(1-ETHYL-5-METHYLPYRAZOL-4-YL)METHYL]CARBAMOTHIOYL}AMINO)-5-METHYLTHIOPHENE-3-CARBOXYLATE
methyl 4-ethyl-2-[({[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]amino}carbonothioyl)amino]-5-methyl-3-thiophenecarboxylate
methyl 4-ethyl-2-[({[(1-ethyl-5-methylpyrazol-4-yl)methyl]amino}thioxomethyl)amino]-5-methylthiophene-3-carboxylate
MFCD03945064

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

Density: 1.3±0.1 g/cm3
Boiling Point: 536.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.1±32.9 °C
Index of Refraction: 1.628
Molar Refractivity: 105.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 932.07
ACD/KOC (pH 5.5): 4645.65
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 932.63
ACD/KOC (pH 7.4): 4648.45
Polar Surface Area: 129 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 43.0±7.0 dyne/cm
Molar Volume: 296.8±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-010  (Modified Grain method)
    Subcooled liquid VP: 3.2E-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):  15.24
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.101E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -10.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1147
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2197  (months      )
   Biowin4 (Primary Survey Model) :   3.5275  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0808
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7408
 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):  4.27E-006 Pa (3.2E-008 mm Hg)
  Log Koa (Koawin est  ): 14.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.703 
       Octanol/air (Koa) model:  33.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.3784 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.067 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  486.3
      Log Koc:  2.687 

 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 = 2.394 (BCF = 247.6)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.108E+008  hours   (2.545E+007 days)
    Half-Life from Model Lake : 6.663E+009  hours   (2.776E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.00034         0.936        1000       
   Water     8.53            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.69            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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