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ChemSpider 2D Image | 1-(Octadecyloxy)-2-propanol | C21H44O2

1-(Octadecyloxy)-2-propanol

  • Molecular FormulaC21H44O2
  • Average mass328.573 Da
  • Monoisotopic mass328.334137 Da
  • ChemSpider ID56531

More details:

Date of deprecation: 17:36, Sep 29, 2014
Reason for deprecation: Deprecate record: All data sources refer to a polymer.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

1-(Octadecyloxy)-2-propanol [ACD/IUPAC Name]
1-(Octadecyloxy)-2-propanol [German] [ACD/IUPAC Name]
1-(Octadécyloxy)-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-(octadecyloxy)- [ACD/Index Name]
1-(OCTADECYLOXY)PROPAN-2-OL
1-octadecoxypropan-2-ol
54117-27-0 [RN]
arlamol(r) e
Polyoxypropylene stearyl ether

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 423.2±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±6.0 kJ/mol
    Flash Point: 157.1±15.5 °C
    Index of Refraction: 1.453
    Molar Refractivity: 102.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 19
    #Rule of 5 Violations: 1
    ACD/LogP: 8.58
    ACD/LogD (pH 5.5): 8.44
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 924236.50
    ACD/LogD (pH 7.4): 8.44
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 924236.50
    Polar Surface Area: 29 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 31.9±3.0 dyne/cm
    Molar Volume: 379.4±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) =  7.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-008  (Modified Grain method)
    Subcooled liquid VP: 3.45E-007 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):  0.005229
       log Kow used: 7.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0063722 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-006  atm-m3/mole
   Group Method:   6.14E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.423E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.86  (KowWin est)
  Log Kaw used:  -3.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5109
   Biowin2 (Non-Linear Model)     :   0.1067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9227  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7625  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7369
   Biowin6 (MITI Non-Linear Model):   0.8330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5367
 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):  4.6E-005 Pa (3.45E-007 mm Hg)
  Log Koa (Koawin est  ): 11.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0652 
       Octanol/air (Koa) model:  0.0634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.702 
       Mackay model           :  0.839 
       Octanol/air (Koa) model:  0.835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.7942 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.686 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.771 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6797
      Log Koc:  3.832 

 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 = 2.132 (BCF = 135.6)
       log Kow used: 7.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      174.7  hours   (7.279 days)
    Half-Life from Model Lake :       2058  hours   (85.74 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.161           5.37         1000       
   Water     3.7             360          1000       
   Soil      30.2            720          1000       
   Sediment  66              3.24e+003    0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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