ChemSpider 2D Image | Ethyl 5-({3-[(2-methoxyethoxy)carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}carbamoyl)-1-methyl-1H-pyrazole-3-carboxylate | C20H25N3O6S

Ethyl 5-({3-[(2-methoxyethoxy)carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}carbamoyl)-1-methyl-1H-pyrazole-3-carboxylate

  • Molecular FormulaC20H25N3O6S
  • Average mass435.494 Da
  • Monoisotopic mass435.146393 Da
  • ChemSpider ID3576166

More details:

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

1H-Pyrazole-3-carboxylic acid, 1-methyl-5-[[[4,5,6,7-tetrahydro-3-[(2-methoxyethoxy)carbonyl]benzo[b]thien-2-yl]amino]carbonyl]-, ethyl ester [ACD/Index Name]
5-({3-[(2-Méthoxyéthoxy)carbonyl]-4,5,6,7-tétrahydro-1-benzothiophén-2-yl}carbamoyl)-1-méthyl-1H-pyrazole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-({3-[(2-methoxyethoxy)carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}carbamoyl)-1-methyl-1H-pyrazole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-({3-[(2-methoxyethoxy)carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}carbamoyl)-1-methyl-1H-pyrazol-3-carboxylat [German] [ACD/IUPAC Name]
2-methoxyethyl 2-{[3-(ethoxycarbonyl)-1-methylpyrazol-5-yl]carbonylamino}-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
5-[3-(2-Methoxy-ethoxycarbonyl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylcarbamoyl]-1-methyl-1H-pyrazole-3-carboxylic acid ethyl ester
ethyl 5-[({3-[(2-methoxyethoxy)carbonyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}amino)carbonyl]-1-methyl-1H-pyrazole-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: 552.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 287.7±30.1 °C
Index of Refraction: 1.630
Molar Refractivity: 111.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 237.93
ACD/KOC (pH 5.5): 1748.52
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 237.93
ACD/KOC (pH 7.4): 1748.48
Polar Surface Area: 137 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 312.2±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-012  (Modified Grain method)
    Subcooled liquid VP: 3.58E-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):  1.469
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  223.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.87E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.422E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -15.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8607
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3046  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7360  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3179
   Biowin6 (MITI Non-Linear Model):   0.0639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3851
 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):  4.77E-008 Pa (3.58E-010 mm Hg)
  Log Koa (Koawin est  ): 19.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.8 
       Octanol/air (Koa) model:  3.25E+006 
   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 =  79.4163 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  30.6
      Log Koc:  1.486 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.200E-001  L/mol-sec
  Kb Half-Life at pH 8:      66.850  days   
  Kb Half-Life at pH 7:       1.830  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.093 (BCF = 123.9)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.553E+014  hours   (6.469E+012 days)
    Half-Life from Model Lake : 1.694E+015  hours   (7.057E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       2.39e-007       3.23         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.13            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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