ChemSpider 2D Image | 1-(2-(2-Hydroxyethoxy)ethoxy)octadecan-2-ol | C22H46O4

1-(2-(2-Hydroxyethoxy)ethoxy)octadecan-2-ol

  • Molecular FormulaC22H46O4
  • Average mass374.598 Da
  • Monoisotopic mass374.339600 Da
  • ChemSpider ID2289664

More details:

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

1-(2-(2-Hydroxyethoxy)ethoxy)octadecan-2-ol
1-[2-(2-Hydroxyethoxy)ethoxy]-2-octadecanol [ACD/IUPAC Name]
1-[2-(2-Hydroxyethoxy)ethoxy]-2-octadecanol [German] [ACD/IUPAC Name]
1-[2-(2-Hydroxyéthoxy)éthoxy]-2-octadécanol [French] [ACD/IUPAC Name]
1-[2-(2-Hydroxyethoxy)ethoxy]octadecan-2-ol
2-Octadecanol, 1-[2-(2-hydroxyethoxy)ethoxy]- [ACD/Index Name]
301-986-8 [EINECS]
94087-91-9 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 488.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.9±6.0 kJ/mol
Flash Point: 249.1±23.2 °C
Index of Refraction: 1.465
Molar Refractivity: 110.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 1
ACD/LogP: 6.45
ACD/LogD (pH 5.5): 6.55
ACD/BCF (pH 5.5): 56187.84
ACD/KOC (pH 5.5): 87372.70
ACD/LogD (pH 7.4): 6.55
ACD/BCF (pH 7.4): 56187.84
ACD/KOC (pH 7.4): 87372.70
Polar Surface Area: 59 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 399.8±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-011  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  0.03076
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.96448 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-nonionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-009  atm-m3/mole
   Group Method:   1.07E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.769E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -6.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3004
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9723  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8158  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8610
   Biowin6 (MITI Non-Linear Model):   0.8823
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5438
 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):  1.69E-007 Pa (1.27E-009 mm Hg)
  Log Koa (Koawin est  ): 12.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.7 
       Octanol/air (Koa) model:  2.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.7034 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.015 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.53
      Log Koc:  1.866 

 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 = 2.447 (BCF = 280.2)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.854E+005  hours   (1.606E+004 days)
    Half-Life from Model Lake : 4.205E+006  hours   (1.752E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       0.154           4.03         1000       
   Water     7.06            360          1000       
   Soil      38.6            720          1000       
   Sediment  54.2            3.24e+003    0          
     Persistence Time: 1.02e+003 hr

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