ChemSpider 2D Image | N-[2-(3-Chlorophenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-ethylbutanamide | C17H20ClN3OS

N-[2-(3-Chlorophenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-ethylbutanamide

  • Molecular FormulaC17H20ClN3OS
  • Average mass349.878 Da
  • Monoisotopic mass349.101563 Da
  • ChemSpider ID3775931

More details:

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

Butanamide, N-[2-(3-chlorophenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-ethyl- [ACD/Index Name]
N-[2-(3-Chlorophenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-ethylbutanamide [ACD/IUPAC Name]
N-[2-(3-Chlorophényl)-2,6-dihydro-4H-thiéno[3,4-c]pyrazol-3-yl]-2-éthylbutanamide [French] [ACD/IUPAC Name]
N-[2-(3-Chlorphenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-ethylbutanamid [German] [ACD/IUPAC Name]
450340-45-1 [RN]
N-(2-(3-chlorophenyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-2-ethylbutanamide
N-[2-(3-chlorophenyl)-2H,4H,6H-thieno[3,4-c]pyrazol-3-yl]-2-ethylbutanamide
N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethylbutanamide

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

ZINC03912441 [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: 560.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 292.7±30.1 °C
    Index of Refraction: 1.661
    Molar Refractivity: 96.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 4.80
    ACD/BCF (pH 5.5): 2615.98
    ACD/KOC (pH 5.5): 9725.99
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2616.06
    ACD/KOC (pH 7.4): 9726.31
    Polar Surface Area: 72 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 260.3±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-010  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  2.191
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1945 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.500E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -14.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6087
   Biowin2 (Non-Linear Model)     :   0.2169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1652  (months      )
   Biowin4 (Primary Survey Model) :   3.3830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2255
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8035
 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):  1.83E-006 Pa (1.37E-008 mm Hg)
  Log Koa (Koawin est  ): 18.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64 
       Octanol/air (Koa) model:  4.31E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.2290 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9787
      Log Koc:  3.991 

 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 = 2.413 (BCF = 258.6)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.158E+012  hours   (2.982E+011 days)
    Half-Life from Model Lake : 7.809E+013  hours   (3.254E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       6.68e-008       4.33         1000       
   Water     8.44            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.79            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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