ChemSpider 2D Image | 2-[2-(Isopropylamino)ethyl]-4-methyl-2-(2-pyridinyl)pentanamide | C16H27N3O

2-[2-(Isopropylamino)ethyl]-4-methyl-2-(2-pyridinyl)pentanamide

  • Molecular FormulaC16H27N3O
  • Average mass277.405 Da
  • Monoisotopic mass277.215424 Da
  • ChemSpider ID114453

More details:

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

2-[2-(Isopropylamino)ethyl]-4-methyl-2-(2-pyridinyl)pentanamid [German] [ACD/IUPAC Name]
2-[2-(Isopropylamino)ethyl]-4-methyl-2-(2-pyridinyl)pentanamide [ACD/IUPAC Name]
2-[2-(Isopropylamino)éthyl]-4-méthyl-2-(2-pyridinyl)pentanamide [French] [ACD/IUPAC Name]
2-Pyridineacetamide, α-[2-[(1-methylethyl)amino]ethyl]-α-(2-methylpropyl)- [ACD/Index Name]
106132-93-8 [RN]
2-Pyridineacetamide, α-(2-((1-methylethyl)amino)ethyl)-α-(2-methylpropyl)-
4-methyl-2-[2-(propan-2-ylamino)ethyl]-2-pyridin-2-ylpentanamide
Desalkylpenticainide
MFCD09840350
N-Desisopropyl Pentisomide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CM 40534 [DBID]
CM-40534 [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: 448.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 225.3±28.7 °C
    Index of Refraction: 1.509
    Molar Refractivity: 82.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.90
    ACD/LogD (pH 5.5): -1.60
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.73
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 68 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 38.3±3.0 dyne/cm
    Molar Volume: 275.3±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-007  (Modified Grain method)
    Subcooled liquid VP: 3.48E-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):  310.5
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1551e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.199E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -12.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6410
   Biowin2 (Non-Linear Model)     :   0.3797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1301  (months      )
   Biowin4 (Primary Survey Model) :   3.5240  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1623
   Biowin6 (MITI Non-Linear Model):   0.0357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2014
 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):  0.000464 Pa (3.48E-006 mm Hg)
  Log Koa (Koawin est  ): 14.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00647 
       Octanol/air (Koa) model:  244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.189 
       Mackay model           :  0.341 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.5573 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.566E+004
      Log Koc:  4.552 

 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 = 0.858 (BCF = 7.204)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.78E+011  hours   (1.575E+010 days)
    Half-Life from Model Lake : 4.123E+012  hours   (1.718E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       2.39e-008       2.41         1000       
   Water     22.7            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.91e+003 hr

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