ChemSpider 2D Image | Pentisomide | C19H33N3O

Pentisomide

  • Molecular FormulaC19H33N3O
  • Average mass319.485 Da
  • Monoisotopic mass319.262360 Da
  • ChemSpider ID59259

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

(±)-2-[2-(Diisopropylamino)ethyl]-4-methyl-2-(2-pyridyl)pentanamide
(±)-Pentisomide
2-[2-(Diisopropylamino)ethyl]-4-methyl-2-(2-pyridinyl)pentanamid [German] [ACD/IUPAC Name]
2-[2-(Diisopropylamino)ethyl]-4-methyl-2-(2-pyridinyl)pentanamide [ACD/IUPAC Name]
2-[2-(Diisopropylamino)éthyl]-4-méthyl-2-(2-pyridinyl)pentanamide [French] [ACD/IUPAC Name]
2-[2-(dipropan-2-ylamino)ethyl]-4-methyl-2-(pyridin-2-yl)pentanamide
278-989-5 [EINECS]
2-Pyridineacetamide, α-[2-[bis(1-methylethyl)amino]ethyl]-α-(2-methylpropyl)- [ACD/Index Name]
506T8KTW5Q
5814
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CM 7857 [DBID]
CM-7857 [DBID]
ME 3202 [DBID]
ME-3202 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 460.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.3±28.7 °C
Index of Refraction: 1.507
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): -0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.77
Polar Surface Area: 59 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 323.6±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-008  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  19.53
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6046.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.96E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.587E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -12.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2618
   Biowin2 (Non-Linear Model)     :   0.0119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7578  (months      )
   Biowin4 (Primary Survey Model) :   3.1320  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1309
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7785
 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):  0.000173 Pa (1.3E-006 mm Hg)
  Log Koa (Koawin est  ): 15.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  832 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.385 
       Mackay model           :  0.581 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.9339 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.483 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.351E+005
      Log Koc:  5.131 

 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 = 1.720 (BCF = 52.47)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.051E+011  hours   (4.378E+009 days)
    Half-Life from Model Lake : 1.146E+012  hours   (4.776E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       9.13e-008       2.01         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.355           1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

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