ChemSpider 2D Image | Methyl 2-{[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}-4,5-dimethyl-3-thiophenecarboxylate | C14H17N3O3S

Methyl 2-{[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}-4,5-dimethyl-3-thiophenecarboxylate

  • Molecular FormulaC14H17N3O3S
  • Average mass307.368 Da
  • Monoisotopic mass307.099060 Da
  • ChemSpider ID735700

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

2-{[(1-Éthyl-1H-pyrazol-4-yl)carbonyl]amino}-4,5-diméthyl-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino]-4,5-dimethyl-, methyl ester [ACD/Index Name]
Methyl 2-{[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}-4,5-dimethyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-2-{[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}-4,5-dimethyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-[(1-Ethyl-1H-pyrazole-4-carbonyl)-amino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester
515874-26-7 [RN]
AC1LHQ6J
AGN-PC-0JWVIU
CHEMBL1419181
HMS2529H04
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41025264 [DBID]
MLS000701088 [DBID]
SMR000227923 [DBID]
ZINC00372498 [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: 389.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 189.2±27.9 °C
    Index of Refraction: 1.622
    Molar Refractivity: 82.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 104.73
    ACD/KOC (pH 5.5): 971.79
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 104.73
    ACD/KOC (pH 7.4): 971.79
    Polar Surface Area: 101 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 46.4±7.0 dyne/cm
    Molar Volume: 233.3±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-009  (Modified Grain method)
    Subcooled liquid VP: 1.1E-007 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):  73.28
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  318.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.279E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -11.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0949
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4562  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4177
   Biowin6 (MITI Non-Linear Model):   0.1554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6275
 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):  1.47E-005 Pa (1.1E-007 mm Hg)
  Log Koa (Koawin est  ): 13.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.205 
       Octanol/air (Koa) model:  21.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.881 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.8036 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.326 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.34
      Log Koc:  1.675 

 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 = 1.267 (BCF = 18.47)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.016E+010  hours   (4.235E+008 days)
    Half-Life from Model Lake : 1.109E+011  hours   (4.62E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       9.75e-006       2.65         1000       
   Water     15.6            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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