PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | N-[2-(Benzylcarbamoyl)phenyl]-1-(4-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide | C26H25N3O4

N-[2-(Benzylcarbamoyl)phenyl]-1-(4-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC26H25N3O4
  • Average mass443.494 Da
  • Monoisotopic mass443.184509 Da
  • ChemSpider ID2227007

More details:






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

3-Pyrrolidinecarboxamide, 1-(4-methoxyphenyl)-5-oxo-N-[2-[[(phenylmethyl)amino]carbonyl]phenyl]- [ACD/Index Name]
N-[2-(Benzylcarbamoyl)phenyl]-1-(4-methoxyphenyl)-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
N-[2-(Benzylcarbamoyl)phenyl]-1-(4-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-[2-(Benzylcarbamoyl)phényl]-1-(4-méthoxyphényl)-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
(3S)-N-[2-(benzylcarbamoyl)phenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-N-{2-[N-benzylcarbamoyl]phenyl}carboxamide
1-(4-Methoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid (2-benzylcarbamoyl-phenyl)-amide
701275-23-2 [RN]
AC1MG1SP
AGN-PC-0JZA4L
More...

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

AH-487/42480700 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 803.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.8±3.0 kJ/mol
Flash Point: 439.7±34.3 °C
Index of Refraction: 1.648
Molar Refractivity: 125.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 214.63
ACD/KOC (pH 5.5): 1624.16
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 214.63
ACD/KOC (pH 7.4): 1624.17
Polar Surface Area: 88 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 344.1±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  727.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-017  (Modified Grain method)
    Subcooled liquid VP: 2.99E-014 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):  3.558
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.395E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -17.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4269
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0203  (months      )
   Biowin4 (Primary Survey Model) :   3.9062  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0713
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9994
 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):  3.99E-012 Pa (2.99E-014 mm Hg)
  Log Koa (Koawin est  ): 20.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E+005 
       Octanol/air (Koa) model:  1.87E+008 
   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 =  53.3456 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.406 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    :  4.617E+004
      Log Koc:  4.664 

 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 = 1.701 (BCF = 50.24)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.908E+016  hours   (1.212E+015 days)
    Half-Life from Model Lake : 3.172E+017  hours   (1.322E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       1.62e-005       4.81         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.341           1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement