ChemSpider 2D Image | N,N-Diethyl-1-octanamine | C12H27N

N,N-Diethyl-1-octanamine

  • Molecular FormulaC12H27N
  • Average mass185.350 Da
  • Monoisotopic mass185.214355 Da
  • ChemSpider ID189979

More details:

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

1-Octanamine, N,N-diethyl- [ACD/Index Name]
N,N-Diethyl-1-octanamin [German] [ACD/IUPAC Name]
N,N-Diethyl-1-octanamine [ACD/IUPAC Name]
N,N-Diéthyl-1-octanamine [French] [ACD/IUPAC Name]
4088-37-3 [RN]
DIETHYL(OCTYL)AMINE
Diethyloctylamine
MFCD00048928
N,N-Dimethyloctylamine

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

NSC103 [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1244 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 4088373; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 222.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 77.4±6.1 °C
Index of Refraction: 1.438
Molar Refractivity: 61.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 1.35
ACD/KOC (pH 5.5): 5.68
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 2.27
ACD/KOC (pH 7.4): 9.59
Polar Surface Area: 3 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 233.9±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.105  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  82.23
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-004  atm-m3/mole
   Group Method:   1.77E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.114E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -1.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5625
   Biowin2 (Non-Linear Model)     :   0.4994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8331  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5219
   Biowin6 (MITI Non-Linear Model):   0.5643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5613
 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):  13.1 Pa (0.0979 mm Hg)
  Log Koa (Koawin est  ): 6.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E-007 
       Octanol/air (Koa) model:  3.7E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.3E-006 
       Mackay model           :  1.84E-005 
       Octanol/air (Koa) model:  2.96E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.7723 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.33E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4219
      Log Koc:  3.625 

 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 = 1.733 (BCF = 54.08)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  0.00177 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.84  hours
    Half-Life from Model Lake :      134.2  hours   (5.593 days)

 Removal In Wastewater Treatment:
    Total removal:              68.04  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    46.73  percent
    Total to Air:               20.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.393           2.5          1000       
   Water     15.2            360          1000       
   Soil      79.1            720          1000       
   Sediment  5.31            3.24e+003    0          
     Persistence Time: 426 hr

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