ChemSpider 2D Image | 1-(3,4-Dimethylphenyl)-5-oxo-3-pyrrolidinecarboxamide | C13H16N2O2

1-(3,4-Dimethylphenyl)-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC13H16N2O2
  • Average mass232.278 Da
  • Monoisotopic mass232.121185 Da
  • ChemSpider ID2200723

More details:






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

1-(3,4-Dimethylphenyl)-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
1-(3,4-Dimethylphenyl)-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-(3,4-Diméthylphényl)-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-(3,4-dimethylphenyl)-5-oxo- [ACD/Index Name]
1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
1-(3,4-Dimethyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid amide
404835-53-6 [RN]

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

BAS 06306202 [DBID]
MLS000062593 [DBID]
SMR000071606 [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: 572.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 300.2±30.1 °C
    Index of Refraction: 1.587
    Molar Refractivity: 64.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.70
    ACD/LogD (pH 5.5): 0.73
    ACD/BCF (pH 5.5): 2.11
    ACD/KOC (pH 5.5): 59.35
    ACD/LogD (pH 7.4): 0.73
    ACD/BCF (pH 7.4): 2.11
    ACD/KOC (pH 7.4): 59.35
    Polar Surface Area: 63 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 191.4±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) =  0.33
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  443.20  (Adapted Stein & Brown method)
        Melting Pt (deg C):  186.07  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.5E-008  (Modified Grain method)
        Subcooled liquid VP: 7.24E-007 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):  754.3
           log Kow used: 0.33 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  39605 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.17E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.078E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.33  (KowWin est)
      Log Kaw used:  -9.052  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.382
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1666
       Biowin2 (Non-Linear Model)     :   0.9981
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4277  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7864  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4338
       Biowin6 (MITI Non-Linear Model):   0.2516
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5301
     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):  9.65E-005 Pa (7.24E-007 mm Hg)
      Log Koa (Koawin est  ): 9.382
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0311 
           Octanol/air (Koa) model:  0.000592 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.529 
           Mackay model           :  0.713 
           Octanol/air (Koa) model:  0.0452 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  57.7812 E-12 cm3/molecule-sec
          Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.221 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.621 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  221.9
          Log Koc:  2.346 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.33 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.112E+007  hours   (1.713E+006 days)
        Half-Life from Model Lake : 4.486E+008  hours   (1.869E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.000754        4.44         1000       
       Water     45              900          1000       
       Soil      54.9            1.8e+003     1000       
       Sediment  0.0883          8.1e+003     0          
         Persistence Time: 990 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement