ChemSpider 2D Image | N-(4-Methoxybenzyl)-5-oxo-1-{4-[2-oxo-2-(1-piperidinyl)ethoxy]phenyl}-3-pyrrolidinecarboxamide | C26H31N3O5

N-(4-Methoxybenzyl)-5-oxo-1-{4-[2-oxo-2-(1-piperidinyl)ethoxy]phenyl}-3-pyrrolidinecarboxamide

  • Molecular FormulaC26H31N3O5
  • Average mass465.541 Da
  • Monoisotopic mass465.226379 Da
  • ChemSpider ID2241186

More details:

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

3-Pyrrolidinecarboxamide, N-[(4-methoxyphenyl)methyl]-5-oxo-1-[4-[2-oxo-2-(1-piperidinyl)ethoxy]phenyl]- [ACD/Index Name]
N-(4-Methoxybenzyl)-5-oxo-1-{4-[2-oxo-2-(1-piperidinyl)ethoxy]phenyl}-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
N-(4-Methoxybenzyl)-5-oxo-1-{4-[2-oxo-2-(1-piperidinyl)ethoxy]phenyl}-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-(4-Méthoxybenzyl)-5-oxo-1-{4-[2-oxo-2-(1-pipéridinyl)éthoxy]phényl}-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
N-[(4-METHOXYPHENYL)METHYL]-5-OXO-1-{4-[2-OXO-2-(PIPERIDIN-1-YL)ETHOXY]PHENYL}PYRROLIDINE-3-CARBOXAMIDE

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

MLS000051461 [DBID]
SMR000079813 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 808.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 117.5±3.0 kJ/mol
Flash Point: 442.5±34.3 °C
Index of Refraction: 1.593
Molar Refractivity: 126.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.11
ACD/KOC (pH 5.5): 231.45
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.11
ACD/KOC (pH 7.4): 231.45
Polar Surface Area: 88 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 373.0±3.0 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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-016  (Modified Grain method)
    Subcooled liquid VP: 2.69E-013 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):  49.49
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  364.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.649E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -17.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4202
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8915  (months      )
   Biowin4 (Primary Survey Model) :   3.9466  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3079
   Biowin6 (MITI Non-Linear Model):   0.0573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1365
 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):  3.59E-011 Pa (2.69E-013 mm Hg)
  Log Koa (Koawin est  ): 19.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E+004 
       Octanol/air (Koa) model:  4.24E+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 =  96.3130 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.333 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    :  1.697E+005
      Log Koc:  5.230 

 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 = 0.544 (BCF = 3.503)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.138E+016  hours   (8.906E+014 days)
    Half-Life from Model Lake : 2.332E+017  hours   (9.716E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       3.89e-006       2.67         1000       
   Water     31.9            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.57e+003 hr

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