ChemSpider 2D Image | Ceteth-3 | C22H46O4

Ceteth-3

  • Molecular FormulaC22H46O4
  • Average mass374.598 Da
  • Monoisotopic mass374.339600 Da
  • ChemSpider ID3829424

More details:

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

2-{2-[2-(Hexadecyloxy)ethoxy]ethoxy}ethanol [ACD/IUPAC Name]
2-{2-[2-(Hexadecyloxy)ethoxy]ethoxy}ethanol [German] [ACD/IUPAC Name]
2-{2-[2-(Hexadécyloxy)éthoxy]éthoxy}éthanol [French] [ACD/IUPAC Name]
4484-59-7 [RN]
Ceteth-3
Ethanol, 2-[2-[2-(hexadecyloxy)ethoxy]ethoxy]- [ACD/Index Name]
TRIETHYLENE GLYCOL MONOHEXADECYL ETHER
2-[2-(2-hexadecoxyethoxy)ethoxy]ethanol
C16EOx

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

TW78B99GXA [DBID]
UNII:TW78B99GXA [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 466.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±6.0 kJ/mol
    Flash Point: 235.7±23.2 °C
    Index of Refraction: 1.455
    Molar Refractivity: 110.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 23
    #Rule of 5 Violations: 1
    ACD/LogP: 6.46
    ACD/LogD (pH 5.5): 6.63
    ACD/BCF (pH 5.5): 64814.58
    ACD/KOC (pH 5.5): 96777.95
    ACD/LogD (pH 7.4): 6.63
    ACD/BCF (pH 7.4): 64814.58
    ACD/KOC (pH 7.4): 96777.95
    Polar Surface Area: 48 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 33.6±3.0 dyne/cm
    Molar Volume: 408.3±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-010  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  0.1272
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44581 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-010  atm-m3/mole
   Group Method:   6.00E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.437E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -7.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2057
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8036  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6766  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8014
   Biowin6 (MITI Non-Linear Model):   0.8073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3456
 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):  1.95E-006 Pa (1.46E-008 mm Hg)
  Log Koa (Koawin est  ): 13.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54 
       Octanol/air (Koa) model:  6.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.5012 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.874 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  150.6
      Log Koc:  2.178 

 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 = 2.851 (BCF = 710.3)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  6E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.889E+008  hours   (7.869E+006 days)
    Half-Life from Model Lake :  2.06E+009  hours   (8.585E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.00435         3.75         1000       
   Water     6.57            360          1000       
   Soil      51.4            720          1000       
   Sediment  42              3.24e+003    0          
     Persistence Time: 1.26e+003 hr

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