ChemSpider 2D Image | N-{3-[(3-Ethoxypropyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-3-(2-hydroxy-3,5-dimethylphenyl)-1H-pyrazole-5-carboxamide | C26H32N4O4S

N-{3-[(3-Ethoxypropyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-3-(2-hydroxy-3,5-dimethylphenyl)-1H-pyrazole-5-carboxamide

  • Molecular FormulaC26H32N4O4S
  • Average mass496.622 Da
  • Monoisotopic mass496.214417 Da
  • ChemSpider ID12020212

More details:

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

1H-Pyrazole-5-carboxamide, N-[3-[[(3-ethoxypropyl)amino]carbonyl]-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]-3-(2-hydroxy-3,5-dimethylphenyl)- [ACD/Index Name]
N-{3-[(3-Ethoxypropyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-3-(2-hydroxy-3,5-dimethylphenyl)-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
N-{3-[(3-Ethoxypropyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-3-(2-hydroxy-3,5-dimethylphenyl)-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
N-{3-[(3-Éthoxypropyl)carbamoyl]-4,5,6,7-tétrahydro-1-benzothiophén-2-yl}-3-(2-hydroxy-3,5-diméthylphényl)-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
1187875-22-4 [RN]
5-(2-Hydroxy-3,5-dimethyl-phenyl)-2H-pyrazole-3-carboxylic acid [3-(3-ethoxy-propylcarbamoyl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl]-amide
N-(3-((3-ethoxypropyl)carbamoyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-5-(2-hydroxy-3,5-dimethylphenyl)-1H-pyrazole-3-carboxamide
N-{3-[N-(3-ethoxypropyl)carbamoyl](4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)}[3-(2-hydroxy-3,5-dimethylphenyl)pyrazol-5-yl]carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 638.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.7±3.0 kJ/mol
Flash Point: 339.7±31.5 °C
Index of Refraction: 1.639
Molar Refractivity: 138.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2524.44
ACD/KOC (pH 5.5): 9478.66
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2347.71
ACD/KOC (pH 7.4): 8815.08
Polar Surface Area: 145 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 385.2±3.0 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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  809.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.42E-022  (Modified Grain method)
    Subcooled liquid VP: 4.83E-018 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):  0.05863
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.050E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -20.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9185
   Biowin2 (Non-Linear Model)     :   0.7552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7416  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2127
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9652
 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):  6.44E-016 Pa (4.83E-018 mm Hg)
  Log Koa (Koawin est  ): 25.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E+009 
       Octanol/air (Koa) model:  1.13E+013 
   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 = 232.9480 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.176E+004
      Log Koc:  4.070 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.527 (BCF = 3367)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.956E+018  hours   (3.315E+017 days)
    Half-Life from Model Lake : 8.679E+019  hours   (3.616E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.000116        1.1          1000       
   Water     2               4.32e+003    1000       
   Soil      70.9            8.64e+003    1000       
   Sediment  27.1            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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