ChemSpider 2D Image | 2,2'-(2-Tetradecanylimino)diethanol | C18H39NO2

2,2'-(2-Tetradecanylimino)diethanol

  • Molecular FormulaC18H39NO2
  • Average mass301.508 Da
  • Monoisotopic mass301.298065 Da
  • ChemSpider ID38108

More details:

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

2,2'-(2-Tetradecanylimino)diethanol [ACD/IUPAC Name]
2,2'-(2-Tetradecanylimino)diethanol [German] [ACD/IUPAC Name]
2,2'-(2-Tétradécanylimino)diéthanol [French] [ACD/IUPAC Name]
2,2'-(TETRADECAN-2-YLAZANEDIYL)DIETHANOL
Ethanol, 2,2'-[(1-methyltridecyl)imino]bis- [ACD/Index Name]
MFCD12974861 [MDL number]
723726-56-5 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 424.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±6.0 kJ/mol
Flash Point: 177.4±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: 16
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 18.97
ACD/KOC (pH 5.5): 44.69
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 661.79
ACD/KOC (pH 7.4): 1559.51
Polar Surface Area: 44 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 328.3±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-009  (Modified Grain method)
    Subcooled liquid VP: 6.59E-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):  9.592
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.664 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.886E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -6.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.664
      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)    :   0.7440
   Biowin6 (MITI Non-Linear Model):   0.7976
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2261
 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):  8.79E-006 Pa (6.59E-008 mm Hg)
  Log Koa (Koawin est  ): 11.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.341 
       Octanol/air (Koa) model:  0.113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.925 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.4953 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  463.4
      Log Koc:  2.666 

 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 = 2.002 (BCF = 100.6)
       log Kow used: 4.81 (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:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.127           1.92         1000       
   Water     18.5            360          1000       
   Soil      67.4            720          1000       
   Sediment  14              3.24e+003    0          
     Persistence Time: 591 hr

Click to predict properties on the Chemicalize site


Advertisement