ChemSpider 2D Image | 1-[5-(4-Methoxyphenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(1-piperidinyl)ethanone | C21H25N3O2S

1-[5-(4-Methoxyphenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(1-piperidinyl)ethanone

  • Molecular FormulaC21H25N3O2S
  • Average mass383.507 Da
  • Monoisotopic mass383.166748 Da
  • ChemSpider ID2226268

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

1-[5-(4-Methoxyphenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(1-piperidinyl)ethanon [German] [ACD/IUPAC Name]
1-[5-(4-Methoxyphenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(1-piperidinyl)ethanone [ACD/IUPAC Name]
1-[5-(4-Méthoxyphényl)-3-(2-thiényl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(1-pipéridinyl)éthanone [French] [ACD/IUPAC Name]
1-[5-(4-Methoxyphenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(piperidin-1-yl)ethanone
Ethanone, 1-[4,5-dihydro-5-(4-methoxyphenyl)-3-(2-thienyl)-1H-pyrazol-1-yl]-2-(1-piperidinyl)- [ACD/Index Name]
1-(5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)-2-(piperidin-1-yl)ethanone
1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
1-[5-(4-methoxyphenyl)-3-(2-thienyl)(2-pyrazolinyl)]-2-piperidylethan-1-one
1-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(piperidin-1-yl)ethanone
1-{2-[5-(4-methoxyphenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}piperidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-845/42065398 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 531.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 275.0±32.9 °C
Index of Refraction: 1.654
Molar Refractivity: 110.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.37
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 42.34
ACD/KOC (pH 7.4): 398.58
Polar Surface Area: 73 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 300.2±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.59E-011  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  0.4216
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.028E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -11.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4916
   Biowin2 (Non-Linear Model)     :   0.0823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0387  (months      )
   Biowin4 (Primary Survey Model) :   3.0835  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1024
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4693
 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):  1.4E-006 Pa (1.05E-008 mm Hg)
  Log Koa (Koawin est  ): 16.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14 
       Octanol/air (Koa) model:  3.19E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.9904 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.764 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.164E+005
      Log Koc:  5.713 

 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 = 2.873 (BCF = 746.6)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.395E+010  hours   (5.812E+008 days)
    Half-Life from Model Lake : 1.522E+011  hours   (6.34E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       4.36e-005       1.53         1000       
   Water     7.34            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  10              1.3e+004     0          
     Persistence Time: 3.17e+003 hr




                    

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