ChemSpider 2D Image | 4-Isopropyl 2-methyl 3-methyl-5-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-2,4-thiophenedicarboxylate | C16H19N3O5S

4-Isopropyl 2-methyl 3-methyl-5-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-2,4-thiophenedicarboxylate

  • Molecular FormulaC16H19N3O5S
  • Average mass365.404 Da
  • Monoisotopic mass365.104553 Da
  • ChemSpider ID861238

More details:

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

2,4-Thiophenedicarboxylic acid, 3-methyl-5-[[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino]-, 2-methyl 4-(1-methylethyl) ester [ACD/Index Name]
3-Méthyl-5-{[(1-méthyl-1H-pyrazol-5-yl)carbonyl]amino}-2,4-thiophènedicarboxylate de 4-isopropyle et de 2-méthyle [French] [ACD/IUPAC Name]
4-Isopropyl 2-methyl 3-methyl-5-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-2,4-thiophenedicarboxylate [ACD/IUPAC Name]
4-Isopropyl 2-methyl 3-methyl-5-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}thiophene-2,4-dicarboxylate
4-Isopropyl-2-methyl-3-methyl-5-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-2,4-thiophendicarboxylat [German] [ACD/IUPAC Name]
2-methyl 4-propan-2-yl 3-methyl-5-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}thiophene-2,4-dicarboxylate
2-O-methyl 4-O-propan-2-yl 3-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
3-Methyl-5-[(2-methyl-2H-pyrazole-3-carbonyl)-amino]-thiophene-2,4-dicarboxylic acid 4-isopropyl ester 2-methyl ester
492426-53-6 [RN]
4-isopropyl 2-methyl 3-methyl-5-(1-methyl-1H-pyrazole-5-carboxamido)thiophene-2,4-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41018648 [DBID]
ZINC00648423 [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: 442.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 221.2±28.7 °C
    Index of Refraction: 1.614
    Molar Refractivity: 93.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 92.04
    ACD/KOC (pH 5.5): 886.01
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 92.04
    ACD/KOC (pH 7.4): 885.97
    Polar Surface Area: 128 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 47.2±7.0 dyne/cm
    Molar Volume: 268.3±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-010  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  16.6
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  924.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.84E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.096E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -13.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1868
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5430  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9154  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4480
   Biowin6 (MITI Non-Linear Model):   0.1519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4349
 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):  3.31E-006 Pa (2.48E-008 mm Hg)
  Log Koa (Koawin est  ): 16.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  6.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7448 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.63
      Log Koc:  1.315 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.836E-002  L/mol-sec
  Kb Half-Life at pH 8:     117.357  days   
  Kb Half-Life at pH 7:       3.213  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.535 (BCF = 34.25)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.84E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.428E+012  hours   (5.948E+010 days)
    Half-Life from Model Lake : 1.557E+013  hours   (6.489E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       3.12e-007       4.96         1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.242           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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