ChemSpider 2D Image | 3-Acetyl-1-(2-{1-[(2R)-1-methoxy-2-propanyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-oxoethyl)pyridinium | C19H25N2O3

3-Acetyl-1-(2-{1-[(2R)-1-methoxy-2-propanyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-oxoethyl)pyridinium

  • Molecular FormulaC19H25N2O3
  • Average mass329.413 Da
  • Monoisotopic mass329.185974 Da
  • ChemSpider ID7123132

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-Acetyl-1-(2-{1-[(2R)-1-methoxy-2-propanyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-oxoethyl)pyridinium [ACD/IUPAC Name]
3-Acetyl-1-(2-{1-[(2R)-1-methoxy-2-propanyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-oxoethyl)pyridinium [German] [ACD/IUPAC Name]
3-Acétyl-1-(2-{1-[(2R)-1-méthoxy-2-propanyl]-2,5-diméthyl-1H-pyrrol-3-yl}-2-oxoéthyl)pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 3-acetyl-1-[2-[1-[(1R)-2-methoxy-1-methylethyl]-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl]- [ACD/Index Name]

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

ZINC07716055 [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: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -2.55
ACD/LogD (pH 5.5): -2.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.22
ACD/LogD (pH 7.4): -2.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.22
Polar Surface Area: 52 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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-008  (Modified Grain method)
    Subcooled liquid VP: 1.36E-006 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):  55.29
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27945 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.830E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -11.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3664
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2679  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1812  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1425
   Biowin6 (MITI Non-Linear Model):   0.0325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7782
 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):  0.000181 Pa (1.36E-006 mm Hg)
  Log Koa (Koawin est  ): 14.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0165 
       Octanol/air (Koa) model:  63.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.374 
       Mackay model           :  0.57 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.5856 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  787.5
      Log Koc:  2.896 

 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 = 0.419 (BCF = 2.625)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.23E+010  hours   (1.346E+009 days)
    Half-Life from Model Lake : 3.524E+011  hours   (1.468E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       4.82e-007       1.56         1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

Click to predict properties on the Chemicalize site


Advertisement