ChemSpider 2D Image | Methyl 4-ethyl-5-methyl-2-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-3-thiophenecarboxylate | C16H18F3N3O3S

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

  • Molecular FormulaC16H18F3N3O3S
  • Average mass389.393 Da
  • Monoisotopic mass389.102081 Da
  • ChemSpider ID1028616

More details:

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

3-Thiophenecarboxylic acid, 4-ethyl-5-methyl-2-[[2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl]amino]-, methyl ester [ACD/Index Name]
4-Éthyl-5-méthyl-2-({2-[5-méthyl-3-(trifluorométhyl)-1H-pyrazol-1-yl]acétyl}amino)-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-ethyl-5-methyl-2-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-4-ethyl-5-methyl-2-({[5-methyl-3-(trifluormethyl)-1H-pyrazol-1-yl]acetyl}amino)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
METHYL 4-ETHYL-5-METHYL-2-[[2-[5-METHYL-3-(TRIFLUOROMETHYL)PYRAZOL-1-YL]ACETYL]AMINO]THIOPHENE-3-CARBOXYLATE
METHYL 4-ETHYL-5-METHYL-2-{2-[5-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]ACETAMIDO}THIOPHENE-3-CARBOXYLATE
METHYL 4-ETHYL-5-METHYL-2-{2-[5-METHYL-3-(TRIFLUOROMETHYL)PYRAZOL-1-YL]ACETAMIDO}THIOPHENE-3-CARBOXYLATE
methyl 4-ethyl-5-methyl-2-{2-[5-methyl-3-(trifluoromethyl)pyrazolyl]acetylamin o}thiophene-3-carboxylate
methyl 4-ethyl-5-methyl-2-{2-[5-methyl-3-(trifluoromethyl)pyrazolyl]acetylamino}thiophene-3-carboxylate

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

ZINC00997635 [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: 527.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.8±30.1 °C
Index of Refraction: 1.569
Molar Refractivity: 91.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 417.90
ACD/KOC (pH 5.5): 2616.79
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 417.67
ACD/KOC (pH 7.4): 2615.35
Polar Surface Area: 101 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 39.7±7.0 dyne/cm
Molar Volume: 279.5±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-010  (Modified Grain method)
    Subcooled liquid VP: 4.59E-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):  0.8449
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.153E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -10.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5901
   Biowin2 (Non-Linear Model)     :   0.5773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6871  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2403  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1619
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6539
 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):  6.12E-006 Pa (4.59E-008 mm Hg)
  Log Koa (Koawin est  ): 15.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.49 
       Octanol/air (Koa) model:  292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.5250 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1525
      Log Koc:  3.183 

 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 = 2.568 (BCF = 370.1)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.227E+009  hours   (1.345E+008 days)
    Half-Life from Model Lake : 3.521E+010  hours   (1.467E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       1.62e-005       3.27         1000       
   Water     3.83            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  3.06            3.89e+004    0          
     Persistence Time: 8.31e+003 hr

Click to predict properties on the Chemicalize site


Advertisement