ChemSpider 2D Image | 3-[2-(4-Ethoxyphenyl)-3-(4-methoxy-2-methylbenzoyl)-4,5-dioxo-1-pyrrolidinyl]-N,N-dimethyl-1-propanaminium | C26H33N2O5

3-[2-(4-Ethoxyphenyl)-3-(4-methoxy-2-methylbenzoyl)-4,5-dioxo-1-pyrrolidinyl]-N,N-dimethyl-1-propanaminium

  • Molecular FormulaC26H33N2O5
  • Average mass453.550 Da
  • Monoisotopic mass453.238403 Da
  • ChemSpider ID3944601

  • Charge - Charge

More details:

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

1-Pyrrolidinepropanaminium, 2-(4-ethoxyphenyl)-3-(4-methoxy-2-methylbenzoyl)-N,N-dimethyl-4,5-dioxo- [ACD/Index Name]
3-[2-(4-Ethoxyphenyl)-3-(4-methoxy-2-methylbenzoyl)-4,5-dioxo-1-pyrrolidinyl]-N,N-dimethyl-1-propanaminium [ACD/IUPAC Name]
3-[2-(4-Ethoxyphenyl)-3-(4-methoxy-2-methylbenzoyl)-4,5-dioxo-1-pyrrolidinyl]-N,N-dimethyl-1-propanaminium [German] [ACD/IUPAC Name]
3-[2-(4-Éthoxyphényl)-3-(4-méthoxy-2-méthylbenzoyl)-4,5-dioxo-1-pyrrolidinyl]-N,N-diméthyl-1-propanaminium [French] [ACD/IUPAC Name]

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

Density:
Boiling Point: 609.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.3±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.37
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.09
Polar Surface Area: 77 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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-013  (Modified Grain method)
    Subcooled liquid VP: 9.3E-011 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):  36.82
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.350E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -18.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8623
   Biowin2 (Non-Linear Model)     :   0.8418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6765  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1757  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2168
   Biowin6 (MITI Non-Linear Model):   0.0191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0241
 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):  1.24E-008 Pa (9.3E-011 mm Hg)
  Log Koa (Koawin est  ): 20.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  242 
       Octanol/air (Koa) model:  9.53E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.2407 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2867
      Log Koc:  3.457 

 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 = -0.105 (BCF = 0.7844)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.731E+017  hours   (1.138E+016 days)
    Half-Life from Model Lake :  2.98E+018  hours   (1.242E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       3.92e-010       1.25         1000       
   Water     27.3            4.32e+003    1000       
   Soil      72.6            8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.67e+003 hr

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