Found 28454 results

Search term: MF = 'C_{19}H_{21}N_{3}O_{2}'
ChemSpider 2D Image | N-[4-(Dimethylamino)phenyl]-5-oxo-1-phenyl-3-pyrrolidinecarboxamide | C19H21N3O2

N-[4-(Dimethylamino)phenyl]-5-oxo-1-phenyl-3-pyrrolidinecarboxamide

  • Molecular FormulaC19H21N3O2
  • Average mass323.389 Da
  • Monoisotopic mass323.163391 Da
  • ChemSpider ID2363948

More details:

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

3-Pyrrolidinecarboxamide, N-[4-(dimethylamino)phenyl]-5-oxo-1-phenyl- [ACD/Index Name]
N-[4-(Dimethylamino)phenyl]-5-oxo-1-phenyl-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
N-[4-(Dimethylamino)phenyl]-5-oxo-1-phenyl-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-[4-(Diméthylamino)phényl]-5-oxo-1-phényl-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
5-Oxo-1-phenyl-pyrrolidine-3-carboxylic acid (4-dimethylamino-phenyl)-amide
N-[4-(dimethylamino)phenyl](5-oxo-1-phenylpyrrolidin-3-yl)carboxamide
N-[4-(dimethylamino)phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

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

A1259/0057532 [DBID]
BAS 00499880 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 630.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 335.0±30.1 °C
Index of Refraction: 1.658
Molar Refractivity: 94.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 10.16
ACD/KOC (pH 5.5): 127.55
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 34.98
ACD/KOC (pH 7.4): 439.25
Polar Surface Area: 53 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 257.0±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-011  (Modified Grain method)
    Subcooled liquid VP: 3.53E-009 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):  330.7
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.921E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -11.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9367
   Biowin2 (Non-Linear Model)     :   0.9669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1433  (months      )
   Biowin4 (Primary Survey Model) :   3.5089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0451
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3749
 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):  4.71E-007 Pa (3.53E-009 mm Hg)
  Log Koa (Koawin est  ): 12.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37 
       Octanol/air (Koa) model:  1.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.3032 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9735
      Log Koc:  3.988 

 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 = 0.591 (BCF = 3.9)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.749E+009  hours   (2.812E+008 days)
    Half-Life from Model Lake : 7.363E+010  hours   (3.068E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.000499        1.18         1000       
   Water     30.6            1.44e+003    1000       
   Soil      69.3            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.61e+003 hr

Click to predict properties on the Chemicalize site


Advertisement