ChemSpider 2D Image | Ethyl 2-{[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C20H26ClN3O3S

Ethyl 2-{[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC20H26ClN3O3S
  • Average mass423.957 Da
  • Monoisotopic mass423.138336 Da
  • ChemSpider ID10012552

More details:

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

2-{[(4-Chloro-1-méthyl-1H-pyrazol-3-yl)carbonyl]amino}-6-(2-méthyl-2-propanyl)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-[[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]amino]-6-(1,1-dimethylethyl)-4,5,6,7-tetrahydro-, ethyl ester [ACD/Index Name]
Ethyl 2-{[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-{[(4-chlor-1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
488821-93-8 [RN]
AGN-PC-00H71F
CWUXISARQHOXJQ-UHFFFAOYSA-N
ethyl (6S)-6-tert-butyl-2-{[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 6-(tert-butyl)-2-(4-chloro-1-methyl-1H-pyrazole-3-carboxamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
ethyl 6-tert-butyl-2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/13408283 [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: 521.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 269.4±30.1 °C
    Index of Refraction: 1.631
    Molar Refractivity: 112.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.24
    ACD/LogD (pH 5.5): 5.87
    ACD/BCF (pH 5.5): 17066.23
    ACD/KOC (pH 5.5): 37234.97
    ACD/LogD (pH 7.4): 5.87
    ACD/BCF (pH 7.4): 17064.38
    ACD/KOC (pH 7.4): 37230.92
    Polar Surface Area: 101 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 46.4±7.0 dyne/cm
    Molar Volume: 315.0±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-011  (Modified Grain method)
    Subcooled liquid VP: 2.46E-009 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):  0.01187
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1801 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.878E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -11.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6179
   Biowin2 (Non-Linear Model)     :   0.6418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8525  (months      )
   Biowin4 (Primary Survey Model) :   3.2817  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0479
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0861
 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):  3.28E-007 Pa (2.46E-009 mm Hg)
  Log Koa (Koawin est  ): 17.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15 
       Octanol/air (Koa) model:  6.58E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7060 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1854
      Log Koc:  3.268 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.039 (BCF = 1.094e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.356E+009  hours   (3.898E+008 days)
    Half-Life from Model Lake : 1.021E+011  hours   (4.253E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       0.000179        7.85         1000       
   Water     2.08            1.44e+003    1000       
   Soil      48.2            2.88e+003    1000       
   Sediment  49.7            1.3e+004     0          
     Persistence Time: 5.45e+003 hr

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