ChemSpider 2D Image | TETRADECYLDIETHANOLAMINE | C18H39NO2

TETRADECYLDIETHANOLAMINE

  • Molecular FormulaC18H39NO2
  • Average mass301.508 Da
  • Monoisotopic mass301.298065 Da
  • ChemSpider ID11317941

More details:

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

18924-66-8 [RN]
2,2'-(Tetradecylimino)diethanol [ACD/IUPAC Name]
2,2'-(Tetradecylimino)diethanol [German] [ACD/IUPAC Name]
2,2'-(Tétradécylimino)diéthanol [French] [ACD/IUPAC Name]
242-677-7 [EINECS]
Ethanol, 2,2'-(tetradecylimino)bis- [ACD/Index Name]
TETRADECYLDIETHANOLAMINE
2-(2-hydroxyethyl-myristyl-amino)ethanol
2-(2-hydroxyethyl-tetradecylamino)ethanol
2-(2-hydroxyethyl-tetradecyl-amino)ethanol
More...

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

9007K4PL3H [DBID]
UNII:9007K4PL3H [DBID]
UNII-9007K4PL3H [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 428.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±6.0 kJ/mol
Flash Point: 181.4±20.4 °C
Index of Refraction: 1.474
Molar Refractivity: 92.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 6.19
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 23.16
ACD/KOC (pH 5.5): 53.28
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 898.79
ACD/KOC (pH 7.4): 2067.72
Polar Surface Area: 44 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 327.9±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-009  (Modified Grain method)
    Subcooled liquid VP: 4.03E-008 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):  8.301
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-009  atm-m3/mole
   Group Method:   1.86E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.281E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -6.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8246
   Biowin2 (Non-Linear Model)     :   0.6419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8963  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8931
   Biowin6 (MITI Non-Linear Model):   0.9098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0713
 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):  5.37E-006 Pa (4.03E-008 mm Hg)
  Log Koa (Koawin est  ): 11.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.558 
       Octanol/air (Koa) model:  0.133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.914 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.2335 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  516.9
      Log Koc:  2.713 

 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 = 2.059 (BCF = 114.6)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.973E+005  hours   (1.239E+004 days)
    Half-Life from Model Lake : 3.243E+006  hours   (1.351E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.14            2.08         1000       
   Water     18.1            360          1000       
   Soil      65.7            720          1000       
   Sediment  16              3.24e+003    0          
     Persistence Time: 595 hr

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