ChemSpider 2D Image | N-Benzyl-3-methyl-2-(1H-pyrrol-1-yl)butanamide | C16H20N2O

N-Benzyl-3-methyl-2-(1H-pyrrol-1-yl)butanamide

  • Molecular FormulaC16H20N2O
  • Average mass256.343 Da
  • Monoisotopic mass256.157562 Da
  • ChemSpider ID12569949

More details:

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

1H-Pyrrole-1-acetamide, α-(1-methylethyl)-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-3-methyl-2-(1H-pyrrol-1-yl)butanamid [German] [ACD/IUPAC Name]
N-Benzyl-3-methyl-2-(1H-pyrrol-1-yl)butanamide [ACD/IUPAC Name]
N-Benzyl-3-méthyl-2-(1H-pyrrol-1-yl)butanamide [French] [ACD/IUPAC Name]
1H-pyrrole-1-acetamide, a-(1-methylethyl)-N-(phenylmethyl)-
3-methyl-N-benzyl-2-pyrrolylbutanamide
887029-03-0 [RN]
AGN-PC-01B3VD
AKOS000501105
AKOS024265066
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 443.5±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 222.0±26.8 °C
    Index of Refraction: 1.558
    Molar Refractivity: 78.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 75.37
    ACD/KOC (pH 5.5): 767.88
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 75.37
    ACD/KOC (pH 7.4): 767.88
    Polar Surface Area: 34 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 38.2±7.0 dyne/cm
    Molar Volume: 244.2±7.0 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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-007  (Modified Grain method)
    Subcooled liquid VP: 3.96E-006 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):  20.21
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.871E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -9.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9637
   Biowin2 (Non-Linear Model)     :   0.9793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6005  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6882  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0061
   Biowin6 (MITI Non-Linear Model):   0.0394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8707
 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):  0.000528 Pa (3.96E-006 mm Hg)
  Log Koa (Koawin est  ): 12.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00568 
       Octanol/air (Koa) model:  1.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.17 
       Mackay model           :  0.313 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.8647 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.716E+004
      Log Koc:  4.570 

 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 = 2.035 (BCF = 108.3)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.684E+007  hours   (3.202E+006 days)
    Half-Life from Model Lake : 8.382E+008  hours   (3.493E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.000113        1.92         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.941           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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