ChemSpider 2D Image | ethyl 6-tert-butyl-2-[2-(4-nitropyrazol-1-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C20H26N4O5S

ethyl 6-tert-butyl-2-[2-(4-nitropyrazol-1-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC20H26N4O5S
  • Average mass434.509 Da
  • Monoisotopic mass434.162384 Da
  • ChemSpider ID2925834

More details:

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

6-(2-Méthyl-2-propanyl)-2-{[2-(4-nitro-1H-pyrazol-1-yl)acétyl]amino}-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 6-(1,1-dimethylethyl)-4,5,6,7-tetrahydro-2-[[2-(4-nitro-1H-pyrazol-1-yl)acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 6-(2-methyl-2-propanyl)-2-{[(4-nitro-1H-pyrazol-1-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
ethyl 6-tert-butyl-2-[2-(4-nitro-1H-pyrazol-1-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 6-tert-butyl-2-[2-(4-nitropyrazol-1-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Ethyl-6-(2-methyl-2-propanyl)-2-{[(4-nitro-1H-pyrazol-1-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
6-tert-Butyl-2-[2-(4-nitro-pyrazol-1-yl)-acetylamino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
ethyl 6-tert-butyl-2-{[(4-nitro-1H-pyrazol-1-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 655.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 350.3±31.5 °C
Index of Refraction: 1.648
Molar Refractivity: 113.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5171.10
ACD/KOC (pH 5.5): 15840.71
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5168.82
ACD/KOC (pH 7.4): 15833.74
Polar Surface Area: 147 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 54.2±7.0 dyne/cm
Molar Volume: 311.8±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-013  (Modified Grain method)
    Subcooled liquid VP: 1.52E-010 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):  0.07478
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.746E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -11.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4360
   Biowin2 (Non-Linear Model)     :   0.3492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9432  (months      )
   Biowin4 (Primary Survey Model) :   3.3934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0416
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8860
 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):  2.03E-008 Pa (1.52E-010 mm Hg)
  Log Koa (Koawin est  ): 16.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  148 
       Octanol/air (Koa) model:  5.86E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.0191 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.951 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.259E+004
      Log Koc:  4.100 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.913 (BCF = 818.2)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.431E+010  hours   (1.013E+009 days)
    Half-Life from Model Lake : 2.652E+011  hours   (1.105E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.00199         1.25         1000       
   Water     7.44            1.44e+003    1000       
   Soil      81.2            2.88e+003    1000       
   Sediment  11.4            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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