ChemSpider 2D Image | N-Methyl-2-(octyloxy)ethanamine | C11H25NO

N-Methyl-2-(octyloxy)ethanamine

  • Molecular FormulaC11H25NO
  • Average mass187.322 Da
  • Monoisotopic mass187.193619 Da
  • ChemSpider ID3457198

More details:

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

Ethanamine, N-methyl-2-(octyloxy)- [ACD/Index Name]
N-Methyl-2-(octyloxy)ethanamin [German] [ACD/IUPAC Name]
N-Methyl-2-(octyloxy)ethanamine [ACD/IUPAC Name]
N-Méthyl-2-(octyloxy)éthanamine [French] [ACD/IUPAC Name]
392324-40-2 [RN]
AC1N79ON
AGN-PC-0L7XOF
AKOS003662832
methyl(2-octyloxyethyl)amine
Methyl-(2-octyloxy-ethyl)-amine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.8±0.1 g/cm3
    Boiling Point: 238.8±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.6±3.0 kJ/mol
    Flash Point: 102.3±9.3 °C
    Index of Refraction: 1.431
    Molar Refractivity: 58.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 0.57
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.95
    ACD/LogD (pH 7.4): 1.46
    ACD/BCF (pH 7.4): 2.30
    ACD/KOC (pH 7.4): 15.30
    Polar Surface Area: 21 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 27.8±3.0 dyne/cm
    Molar Volume: 225.3±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0426  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1441
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2860.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-006  atm-m3/mole
   Group Method:   3.70E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.287E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -4.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5733
   Biowin2 (Non-Linear Model)     :   0.4683
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0993  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8801  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6352
   Biowin6 (MITI Non-Linear Model):   0.6526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5132
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.47 Pa (0.041 mm Hg)
  Log Koa (Koawin est  ): 7.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49E-007 
       Octanol/air (Koa) model:  3.12E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.98E-005 
       Mackay model           :  4.39E-005 
       Octanol/air (Koa) model:  0.000249 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.6713 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.19E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  332.2
      Log Koc:  2.521 

 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 = 1.603 (BCF = 40.07)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2167  hours   (90.3 days)
    Half-Life from Model Lake : 2.376E+004  hours   (989.9 days)

 Removal In Wastewater Treatment:
    Total removal:               5.63  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.213           2.15         1000       
   Water     25.3            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.415           3.24e+003    0          
     Persistence Time: 462 hr

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