ChemSpider 2D Image | N-(4-Methylphenyl)-1-pyrrolidinecarboxamide | C12H16N2O

N-(4-Methylphenyl)-1-pyrrolidinecarboxamide

  • Molecular FormulaC12H16N2O
  • Average mass204.268 Da
  • Monoisotopic mass204.126266 Da
  • ChemSpider ID1499029

More details:

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

1-Pyrrolidinecarboxamide, N-(4-methylphenyl)- [ACD/Index Name]
N-(4-Methylphenyl)-1-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
N-(4-Methylphenyl)-1-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-(4-Méthylphényl)-1-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
35938-95-5 [RN]
AC1M02YB
AGN-PC-0KAPKB
AKOS001303278
MCULE-3010772260
MFCD06088460
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-124/43327349 [DBID]
ZINC02352445 [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: 397.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.8±3.0 kJ/mol
    Flash Point: 194.1±23.2 °C
    Index of Refraction: 1.611
    Molar Refractivity: 60.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.48
    ACD/KOC (pH 5.5): 438.73
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.48
    ACD/KOC (pH 7.4): 438.73
    Polar Surface Area: 32 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 174.6±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.17E-006  (Modified Grain method)
    Subcooled liquid VP: 8.67E-005 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):  168.8
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  134.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.460E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -7.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7050
   Biowin2 (Non-Linear Model)     :   0.6649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6729  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4845  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2577
   Biowin6 (MITI Non-Linear Model):   0.1628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3975
 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):  0.0116 Pa (8.67E-005 mm Hg)
  Log Koa (Koawin est  ): 10.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00026 
       Octanol/air (Koa) model:  0.00455 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00929 
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  0.267 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.2663 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.095 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  341.2
      Log Koc:  2.533 

 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 = 1.457 (BCF = 28.61)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  8.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.006E+006  hours   (4.191E+004 days)
    Half-Life from Model Lake : 1.097E+007  hours   (4.572E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.00637         4.19         1000       
   Water     14              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.207           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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