ChemSpider 2D Image | IAC0DWO8W5 | C18H38O2

IAC0DWO8W5

  • Molecular FormulaC18H38O2
  • Average mass286.493 Da
  • Monoisotopic mass286.287170 Da
  • ChemSpider ID15634

More details:

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

1-(2-Hydroxyethoxy)hexadecane
2-(Hexadecyloxy)ethanol [ACD/IUPAC Name]
2-(Hexadecyloxy)ethanol [German] [ACD/IUPAC Name]
2-(HEXADECYLOXY)-ETHANOL
2-(Hexadécyloxy)éthanol [French] [ACD/IUPAC Name]
2136-71-2 [RN]
218-373-5 [EINECS]
2-Hexadecoxyethanol
2-Hexadecyloxyethanol
Ethanol, 2-(hexadecyloxy)- [ACD/Index Name]
More...

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

1817272 [DBID]
UO15AM5953 [DBID]
03818_FLUKA [DBID]
03820_FLUKA [DBID]
AI3-33895 [DBID]
UNII:UO15AM5953 [DBID]
UNII-UO15AM5953 [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: 353.5±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.3±6.0 kJ/mol
Flash Point: 81.7±6.8 °C
Index of Refraction: 1.451
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 7.17
ACD/LogD (pH 5.5): 7.02
ACD/BCF (pH 5.5): 127133.07
ACD/KOC (pH 5.5): 156749.50
ACD/LogD (pH 7.4): 7.02
ACD/BCF (pH 7.4): 127133.07
ACD/KOC (pH 7.4): 156749.50
Polar Surface Area: 29 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 329.5±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) =  6.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-007  (Modified Grain method)
    Subcooled liquid VP: 1.72E-006 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):  0.1448
       log Kow used: 6.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13539 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-006  atm-m3/mole
   Group Method:   1.31E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.071E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.46  (KowWin est)
  Log Kaw used:  -3.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5309
   Biowin2 (Non-Linear Model)     :   0.1784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0157  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8232  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8629
   Biowin6 (MITI Non-Linear Model):   0.9222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7561
 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):  0.000229 Pa (1.72E-006 mm Hg)
  Log Koa (Koawin est  ): 10.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0131 
       Octanol/air (Koa) model:  0.00592 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.321 
       Mackay model           :  0.511 
       Octanol/air (Koa) model:  0.321 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.4700 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1292
      Log Koc:  3.111 

 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 = 2.774 (BCF = 594.4)
       log Kow used: 6.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      758.2  hours   (31.59 days)
    Half-Life from Model Lake :       8413  hours   (350.6 days)

 Removal In Wastewater Treatment:
    Total removal:              93.38  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.60  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       0.223           6.34         1000       
   Water     5.16            360          1000       
   Soil      32.8            720          1000       
   Sediment  61.8            3.24e+003    0          
     Persistence Time: 1.14e+003 hr

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