ChemSpider 2D Image | 3,5-Bis(2-methyl-2-propanyl)-N-[2-(1-pyrrolidinyl)ethyl]benzamide | C21H34N2O

3,5-Bis(2-methyl-2-propanyl)-N-[2-(1-pyrrolidinyl)ethyl]benzamide

  • Molecular FormulaC21H34N2O
  • Average mass330.508 Da
  • Monoisotopic mass330.267120 Da
  • ChemSpider ID741559

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

3,5-Bis(2-methyl-2-propanyl)-N-[2-(1-pyrrolidinyl)ethyl]benzamid [German] [ACD/IUPAC Name]
3,5-Bis(2-methyl-2-propanyl)-N-[2-(1-pyrrolidinyl)ethyl]benzamide [ACD/IUPAC Name]
3,5-Bis(2-méthyl-2-propanyl)-N-[2-(1-pyrrolidinyl)éthyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,5-bis(1,1-dimethylethyl)-N-[2-(1-pyrrolidinyl)ethyl]- [ACD/Index Name]
3,5-ditert-butyl-N-(2-pyrrolidin-1-ylethyl)benzamide
3,5-ditert-butyl-N-[2-(1-pyrrolidinyl)ethyl]benzamide
3,5-di-tert-butyl-N-[2-(1-pyrrolidinyl)ethyl]benzamide
3,5-di-tert-butyl-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
693233-71-5 [RN]
AC1LI4BU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-365/41690580 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 420.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 208.3±28.7 °C
    Index of Refraction: 1.516
    Molar Refractivity: 101.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 2.42
    ACD/KOC (pH 5.5): 9.13
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 36.73
    ACD/KOC (pH 7.4): 138.51
    Polar Surface Area: 32 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 36.4±3.0 dyne/cm
    Molar Volume: 335.5±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.78E-009  (Modified Grain method)
    Subcooled liquid VP: 3.77E-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):  0.1365
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2608 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.160E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -9.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2272
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7355  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9814  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1107
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6669
 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):  5.03E-005 Pa (3.77E-007 mm Hg)
  Log Koa (Koawin est  ): 14.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0597 
       Octanol/air (Koa) model:  141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.683 
       Mackay model           :  0.827 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.3713 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.195 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.755 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.501E+004
      Log Koc:  4.813 

 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 = 3.604 (BCF = 4021)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.412E+007  hours   (2.672E+006 days)
    Half-Life from Model Lake : 6.995E+008  hours   (2.915E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       7.86e-005       2.39         1000       
   Water     1.81            4.32e+003    1000       
   Soil      68.7            8.64e+003    1000       
   Sediment  29.5            3.89e+004    0          
     Persistence Time: 1.14e+004 hr

    Click to predict properties on the Chemicalize site


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