ChemSpider 2D Image | N,N-Bis(3-ethoxypropyl)-1-octanamine | C18H39NO2

N,N-Bis(3-ethoxypropyl)-1-octanamine

  • Molecular FormulaC18H39NO2
  • Average mass301.508 Da
  • Monoisotopic mass301.298065 Da
  • ChemSpider ID2342299

More details:






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

1-Octanamine, N,N-bis(3-ethoxypropyl)- [ACD/Index Name]
N,N-Bis(3-ethoxypropyl)-1-octanamin [German] [ACD/IUPAC Name]
N,N-Bis(3-ethoxypropyl)-1-octanamine [ACD/IUPAC Name]
N,N-Bis(3-éthoxypropyl)-1-octanamine [French] [ACD/IUPAC Name]
68442-23-9 [RN]
Amines, N-(C8-18 and C18-unsatd. alkyl)trimethylenedi-, ethoxylated
BIS(3-ETHOXYPROPYL)(OCTYL)AMINE
N-((C8-C18) and (C18)unsaturated alkyl)propylenediamine, ethoxylate

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

Density: 0.9±0.1 g/cm3
Boiling Point: 372.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 110.1±10.7 °C
Index of Refraction: 1.449
Molar Refractivity: 92.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 6.32
ACD/KOC (pH 5.5): 18.21
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 100.89
ACD/KOC (pH 7.4): 290.65
Polar Surface Area: 22 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 345.6±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000159 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):  8.139
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-007  atm-m3/mole
   Group Method:   1.62E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.726E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -5.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1875
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4757
   Biowin6 (MITI Non-Linear Model):   0.3248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9199
 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):  0.0212 Pa (0.000159 mm Hg)
  Log Koa (Koawin est  ): 9.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  0.00234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00509 
       Mackay model           :  0.0112 
       Octanol/air (Koa) model:  0.158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.8376 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.911 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00814 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1673
      Log Koc:  3.223 

 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 = 2.067 (BCF = 116.6)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.276E+004  hours   (2615 days)
    Half-Life from Model Lake : 6.848E+005  hours   (2.853E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.0389          1.82         1000       
   Water     11.1            900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  20              8.1e+003     0          
     Persistence Time: 1.58e+003 hr




                    

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