ChemSpider 2D Image | 1-(4-Bromophenyl)-5-oxo-N-propyl-3-pyrrolidinecarboxamide | C14H17BrN2O2

1-(4-Bromophenyl)-5-oxo-N-propyl-3-pyrrolidinecarboxamide

  • Molecular FormulaC14H17BrN2O2
  • Average mass325.201 Da
  • Monoisotopic mass324.047333 Da
  • ChemSpider ID2120854

More details:

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

1-(4-Bromophenyl)-5-oxo-N-propyl-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-(4-Bromophényl)-5-oxo-N-propyl-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
1-(4-bromophenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
1-(4-Bromphenyl)-5-oxo-N-propyl-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-(4-bromophenyl)-5-oxo-N-propyl- [ACD/Index Name]
[1-(4-bromophenyl)-5-oxopyrrolidin-3-yl]-N-propylcarboxamide
1-(4-Bromo-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid propylamide
354146-03-5 [RN]

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

BAS 00499884 [DBID]
BIM-0019654.P001 [DBID]
CBMicro_019534 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 588.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.8±3.0 kJ/mol
    Flash Point: 309.4±30.1 °C
    Index of Refraction: 1.579
    Molar Refractivity: 76.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 20.46
    ACD/KOC (pH 5.5): 301.92
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 20.46
    ACD/KOC (pH 7.4): 301.92
    Polar Surface Area: 49 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 229.7±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-009  (Modified Grain method)
    Subcooled liquid VP: 7.85E-008 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):  393.8
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6297.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.087E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -8.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9027
   Biowin2 (Non-Linear Model)     :   0.8905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2361  (months      )
   Biowin4 (Primary Survey Model) :   3.6359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3487
   Biowin6 (MITI Non-Linear Model):   0.1317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9096
 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):  1.05E-005 Pa (7.85E-008 mm Hg)
  Log Koa (Koawin est  ): 10.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.287 
       Octanol/air (Koa) model:  0.0083 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.912 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  0.399 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8586 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.159 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  662.8
      Log Koc:  2.821 

 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 = 0.513 (BCF = 3.259)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.839E+007  hours   (1.6E+006 days)
    Half-Life from Model Lake : 4.188E+008  hours   (1.745E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.00388         8.32         1000       
   Water     32.9            1.44e+003    1000       
   Soil      67              2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.53e+003 hr

    Click to predict properties on the Chemicalize site


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