ChemSpider 2D Image | 2,2'-(Hexadecylimino)diethanol | C20H43NO2

2,2'-(Hexadecylimino)diethanol

  • Molecular FormulaC20H43NO2
  • Average mass329.561 Da
  • Monoisotopic mass329.329376 Da
  • ChemSpider ID99288

More details:

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

18924-67-9 [RN]
2,2'-(Hexadecylimino)diethanol [ACD/IUPAC Name]
2,2'-(Hexadecylimino)diethanol [German] [ACD/IUPAC Name]
2,2'-(Hexadécylimino)diéthanol [French] [ACD/IUPAC Name]
242-678-2 [EINECS]
di(2-hydroxyethyl)hexadecylamine
Ethanol, 2,2'-(hexadecylimino)bis- [ACD/Index Name]
2,2'-(hexadecylazanediyl)diethanol
2,2'-(hexadecylimino)bisethanol
2,2/'-(hexadecylimino)bisethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SDA 19-024-00 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 455.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±6.0 kJ/mol
Flash Point: 191.4±20.4 °C
Index of Refraction: 1.474
Molar Refractivity: 101.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 7.25
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 75.90
ACD/KOC (pH 5.5): 124.63
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 2946.34
ACD/KOC (pH 7.4): 4837.76
Polar Surface Area: 44 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 360.9±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-010  (Modified Grain method)
    Subcooled liquid VP: 7.78E-009 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):  0.8217
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-009  atm-m3/mole
   Group Method:   3.70E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.784E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -6.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8113
   Biowin2 (Non-Linear Model)     :   0.5462
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8343  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9084
   Biowin6 (MITI Non-Linear Model):   0.9137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1233
 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):  1.04E-006 Pa (7.78E-009 mm Hg)
  Log Koa (Koawin est  ): 12.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89 
       Octanol/air (Koa) model:  0.721 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.0595 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1758
      Log Koc:  3.245 

 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 = 2.815 (BCF = 653.7)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.763E+005  hours   (7345 days)
    Half-Life from Model Lake : 1.923E+006  hours   (8.013E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.0951          2.04         1000       
   Water     8.53            360          1000       
   Soil      40.8            720          1000       
   Sediment  50.6            3.24e+003    0          
     Persistence Time: 914 hr

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