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

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

  • Molecular FormulaC20H26N2O2
  • Average mass326.433 Da
  • Monoisotopic mass326.199432 Da
  • ChemSpider ID588145

More details:






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

1-[1-(3,4-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-morpholinyl)ethanon [German] [ACD/IUPAC Name]
1-[1-(3,4-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-morpholinyl)ethanone [ACD/IUPAC Name]
1-[1-(3,4-Diméthylphényl)-2,5-diméthyl-1H-pyrrol-3-yl]-2-(4-morpholinyl)éthanone [French] [ACD/IUPAC Name]
1-[1-(3,4-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(morpholin-4-yl)ethanone
Ethanone, 1-[1-(3,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-morpholinyl)- [ACD/Index Name]
1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ylethan-1-one
1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ylethanone
C20H26N2O2

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

Density: 1.1±0.1 g/cm3
Boiling Point: 496.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 253.8±28.7 °C
Index of Refraction: 1.578
Molar Refractivity: 96.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 381.04
ACD/KOC (pH 5.5): 2335.84
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 449.28
ACD/KOC (pH 7.4): 2754.21
Polar Surface Area: 34 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 38.6±7.0 dyne/cm
Molar Volume: 290.9±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-008  (Modified Grain method)
    Subcooled liquid VP: 6.96E-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):  27.89
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  631.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.202E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -12.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2650
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8924  (months      )
   Biowin4 (Primary Survey Model) :   2.7827  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1024
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2108
 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):  9.28E-005 Pa (6.96E-007 mm Hg)
  Log Koa (Koawin est  ): 16.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0323 
       Octanol/air (Koa) model:  1.22E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.539 
       Mackay model           :  0.721 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.0970 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.077 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.63 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6874
      Log Koc:  3.837 

 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 = 1.612 (BCF = 40.93)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.751E+011  hours   (7.297E+009 days)
    Half-Life from Model Lake : 1.911E+012  hours   (7.961E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       7.26e-008       0.836        1000       
   Water     8.37            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.13            1.3e+004     0          
     Persistence Time: 2.95e+003 hr




                    

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