ChemSpider 2D Image | N-[3-(4-Chloro-1H-pyrazol-1-yl)-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide | C16H20ClN3OS

N-[3-(4-Chloro-1H-pyrazol-1-yl)-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

  • Molecular FormulaC16H20ClN3OS
  • Average mass337.867 Da
  • Monoisotopic mass337.101563 Da
  • ChemSpider ID12555227

More details:

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

1006342-79-5 [RN]
Benzo[b]thiophene-2-carboxamide, N-[3-(4-chloro-1H-pyrazol-1-yl)-2-methylpropyl]-4,5,6,7-tetrahydro- [ACD/Index Name]
N-[3-(4-Chlor-1H-pyrazol-1-yl)-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-carboxamid [German] [ACD/IUPAC Name]
N-[3-(4-Chloro-1H-pyrazol-1-yl)-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide [ACD/IUPAC Name]
N-[3-(4-Chloro-1H-pyrazol-1-yl)-2-méthylpropyl]-4,5,6,7-tétrahydro-1-benzothiophène-2-carboxamide [French] [ACD/IUPAC Name]
N-[3-(4-Chloro-1H-pyrazol-1-yl)-2-methylpropyl]-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxamide
4,5,6,7-Tetrahydro-benzo[b]thiophene-2-carboxylic acid [3-(4-chloro-pyrazol-1-yl)-2-methyl-propyl]-amide
N-[3-(4-chloropyrazol-1-yl)-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
N-[3-(4-chloropyrazolyl)-2-methylpropyl]-4,5,6,7-tetrahydrobenzo[b]thiophen-2-ylcarboxamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 506.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 260.1±30.1 °C
    Index of Refraction: 1.672
    Molar Refractivity: 91.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 494.86
    ACD/KOC (pH 5.5): 2953.34
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 494.86
    ACD/KOC (pH 7.4): 2953.35
    Polar Surface Area: 75 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 245.1±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-010  (Modified Grain method)
    Subcooled liquid VP: 4.56E-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):  0.5761
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8938 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.982E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -9.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7238
   Biowin2 (Non-Linear Model)     :   0.5102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0420  (months      )
   Biowin4 (Primary Survey Model) :   3.2633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1589
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0974
 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):  6.08E-006 Pa (4.56E-008 mm Hg)
  Log Koa (Koawin est  ): 14.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.493 
       Octanol/air (Koa) model:  83.8 
   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 =  57.0702 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.249 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    :  9505
      Log Koc:  3.978 

 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 = 3.001 (BCF = 1002)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.324E+008  hours   (9.685E+006 days)
    Half-Life from Model Lake : 2.536E+009  hours   (1.057E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.000526        4.5          1000       
   Water     6.85            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  13.7            1.3e+004     0          
     Persistence Time: 3.29e+003 hr

    Click to predict properties on the Chemicalize site


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