ChemSpider 2D Image | 2-[1-(3-Methoxypropyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl 4-[2-(2,6-dimethyl-1-piperidinyl)-2-oxoethoxy]benzoate | C28H38N2O6

2-[1-(3-Methoxypropyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl 4-[2-(2,6-dimethyl-1-piperidinyl)-2-oxoethoxy]benzoate

  • Molecular FormulaC28H38N2O6
  • Average mass498.611 Da
  • Monoisotopic mass498.272980 Da
  • ChemSpider ID11713178

More details:






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

2-[1-(3-Methoxypropyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl 4-[2-(2,6-dimethyl-1-piperidinyl)-2-oxoethoxy]benzoate [ACD/IUPAC Name]
2-[1-(3-Methoxypropyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl-4-[2-(2,6-dimethyl-1-piperidinyl)-2-oxoethoxy]benzoat [German] [ACD/IUPAC Name]
4-[2-(2,6-Diméthyl-1-pipéridinyl)-2-oxoéthoxy]benzoate de 2-[1-(3-méthoxypropyl)-2,5-diméthyl-1H-pyrrol-3-yl]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[2-(2,6-dimethyl-1-piperidinyl)-2-oxoethoxy]-, 2-[1-(3-methoxypropyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 679.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 364.8±31.5 °C
Index of Refraction: 1.560
Molar Refractivity: 137.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3552.57
ACD/KOC (pH 5.5): 12108.01
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3552.57
ACD/KOC (pH 7.4): 12108.01
Polar Surface Area: 87 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 40.8±7.0 dyne/cm
Molar Volume: 425.8±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-013  (Modified Grain method)
    Subcooled liquid VP: 7.55E-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):  0.1346
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.019E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -15.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7952
   Biowin2 (Non-Linear Model)     :   0.9020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9443  (months      )
   Biowin4 (Primary Survey Model) :   3.4708  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4699
   Biowin6 (MITI Non-Linear Model):   0.0681
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6417
 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):  1.01E-008 Pa (7.55E-011 mm Hg)
  Log Koa (Koawin est  ): 19.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  298 
       Octanol/air (Koa) model:  8.53E+006 
   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 = 213.1441 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.808E+004
      Log Koc:  4.257 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.551E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.246  days   
  Kb Half-Life at pH 7:     122.457  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.827 (BCF = 67.2)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.923E+013  hours   (3.301E+012 days)
    Half-Life from Model Lake : 8.644E+014  hours   (3.602E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       1.54e-006       1.2          1000       
   Water     7.94            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  5.78            1.3e+004     0          
     Persistence Time: 3.04e+003 hr




                    

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