ChemSpider 2D Image | 1-{(2S)-1-[4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]-1-oxo-2-propanyl}-4-(3-pentanyl)pyridinium | C22H31N2O3

1-{(2S)-1-[4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]-1-oxo-2-propanyl}-4-(3-pentanyl)pyridinium

  • Molecular FormulaC22H31N2O3
  • Average mass371.493 Da
  • Monoisotopic mass371.232910 Da
  • ChemSpider ID7169833

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-{(2S)-1-[4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]-1-oxo-2-propanyl}-4-(3-pentanyl)pyridinium [ACD/IUPAC Name]
1-{(2S)-1-[4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]-1-oxo-2-propanyl}-4-(3-pentanyl)pyridinium [German] [ACD/IUPAC Name]
1-{(2S)-1-[4-(Éthoxycarbonyl)-3,5-diméthyl-1H-pyrrol-2-yl]-1-oxo-2-propanyl}-4-(3-pentanyl)pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 1-[(1S)-2-[4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]-1-methyl-2-oxoethyl]-4-(1-ethylpropyl)- [ACD/Index Name]

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

ZINC07762774 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.78
ACD/KOC (pH 5.5): 72.33
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.78
ACD/KOC (pH 7.4): 72.33
Polar Surface Area: 63 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-009  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  0.1224
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.539 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.827E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -10.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9157
   Biowin2 (Non-Linear Model)     :   0.9565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2737
   Biowin6 (MITI Non-Linear Model):   0.0915
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9968
 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):  1.79E-005 Pa (1.34E-007 mm Hg)
  Log Koa (Koawin est  ): 15.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  859 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.3300 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.200 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.921E+004
      Log Koc:  4.899 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.584 (BCF = 383.4)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.053E+008  hours   (2.939E+007 days)
    Half-Life from Model Lake : 7.694E+009  hours   (3.206E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       8.17e-005       4.4          1000       
   Water     6.22            900          1000       
   Soil      63.6            1.8e+003     1000       
   Sediment  30.2            8.1e+003     0          
     Persistence Time: 2.59e+003 hr

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