ChemSpider 2D Image | 1-[1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(1-piperidinyl)ethanone | C20H26N2O2

1-[1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(1-piperidinyl)ethanone

  • Molecular FormulaC20H26N2O2
  • Average mass326.433 Da
  • Monoisotopic mass326.199432 Da
  • ChemSpider ID614506

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

1-[1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(1-piperidinyl)ethanon [German] [ACD/IUPAC Name]
1-[1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(1-piperidinyl)ethanone [ACD/IUPAC Name]
1-[1-(4-Méthoxyphényl)-2,5-diméthyl-1H-pyrrol-3-yl]-2-(1-pipéridinyl)éthanone [French] [ACD/IUPAC Name]
1-[1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(piperidin-1-yl)ethanone
Ethanone, 1-[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(1-piperidinyl)- [ACD/Index Name]
1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone
1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidylethan-1-one
379250-49-4 [RN]
AC1LE1JB
AGN-PC-0JV6XE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0080320 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 484.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 246.8±28.7 °C
    Index of Refraction: 1.577
    Molar Refractivity: 96.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 10.85
    ACD/KOC (pH 5.5): 67.44
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 286.00
    ACD/KOC (pH 7.4): 1777.45
    Polar Surface Area: 34 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 39.8±7.0 dyne/cm
    Molar Volume: 291.7±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-008  (Modified Grain method)
    Subcooled liquid VP: 8.11E-007 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):  6.586
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.141E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -11.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6350
   Biowin2 (Non-Linear Model)     :   0.2890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9927  (months      )
   Biowin4 (Primary Survey Model) :   3.0066  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2416
   Biowin6 (MITI Non-Linear Model):   0.0609
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3270
 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):  0.000108 Pa (8.11E-007 mm Hg)
  Log Koa (Koawin est  ): 16.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0277 
       Octanol/air (Koa) model:  9.18E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.501 
       Mackay model           :  0.689 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.9650 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.286 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.595 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.358E+004
      Log Koc:  4.526 

 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 = 2.177 (BCF = 150.4)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.393E+010  hours   (9.972E+008 days)
    Half-Life from Model Lake : 2.611E+011  hours   (1.088E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       4.28e-007       0.976        1000       
   Water     6.77            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  14.2            1.3e+004     0          
     Persistence Time: 3.32e+003 hr

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