ChemSpider 2D Image | N-{[Bis(3-methylbutyl)amino]methyl}-2-ethyl-3-methylpentanamide | C19H40N2O

N-{[Bis(3-methylbutyl)amino]methyl}-2-ethyl-3-methylpentanamide

  • Molecular FormulaC19H40N2O
  • Average mass312.534 Da
  • Monoisotopic mass312.314056 Da
  • ChemSpider ID2330970

More details:

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

N-{[Bis(3-methylbutyl)amino]methyl}-2-ethyl-3-methylpentanamid [German] [ACD/IUPAC Name]
N-{[Bis(3-methylbutyl)amino]methyl}-2-ethyl-3-methylpentanamide [ACD/IUPAC Name]
N-{[Bis(3-méthylbutyl)amino]méthyl}-2-éthyl-3-méthylpentanamide [French] [ACD/IUPAC Name]
Pentanamide, N-[[bis(3-methylbutyl)amino]methyl]-2-ethyl-3-methyl- [ACD/Index Name]
88018-47-7 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 421.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 208.8±24.0 °C
Index of Refraction: 1.457
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 63.39
ACD/KOC (pH 5.5): 220.88
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 1972.22
ACD/KOC (pH 7.4): 6871.58
Polar Surface Area: 32 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 356.9±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-007  (Modified Grain method)
    Subcooled liquid VP: 7.29E-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):  0.4652
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.898E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -5.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6036
   Biowin2 (Non-Linear Model)     :   0.2767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1995  (months      )
   Biowin4 (Primary Survey Model) :   3.3142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0298
   Biowin6 (MITI Non-Linear Model):   0.0240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8451
 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):  0.000972 Pa (7.29E-006 mm Hg)
  Log Koa (Koawin est  ): 10.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00309 
       Octanol/air (Koa) model:  0.00364 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.1 
       Mackay model           :  0.198 
       Octanol/air (Koa) model:  0.225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.5498 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.836 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.28E+004
      Log Koc:  4.798 

 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 = 3.220 (BCF = 1661)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5101  hours   (212.5 days)
    Half-Life from Model Lake : 5.579E+004  hours   (2325 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.66  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       0.0326          1.67         1000       
   Water     8.21            1.44e+003    1000       
   Soil      61.3            2.88e+003    1000       
   Sediment  30.4            1.3e+004     0          
     Persistence Time: 2.33e+003 hr

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