ChemSpider 2D Image | {2-[(Octadecyloxy)methyl]tetrahydro-2-furanyl}methanol | C24H48O3

{2-[(Octadecyloxy)methyl]tetrahydro-2-furanyl}methanol

  • Molecular FormulaC24H48O3
  • Average mass384.636 Da
  • Monoisotopic mass384.360352 Da
  • ChemSpider ID14305240

More details:

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

{2-[(Octadecyloxy)methyl]tetrahydro-2-furanyl}methanol [ACD/IUPAC Name]
{2-[(Octadecyloxy)methyl]tetrahydro-2-furanyl}methanol [German] [ACD/IUPAC Name]
{2-[(Octadécyloxy)méthyl]tétrahydro-2-furanyl}méthanol [French] [ACD/IUPAC Name]
2-Furanmethanol, tetrahydro-2-[(octadecyloxy)methyl]- [ACD/Index Name]
(2-((octadecyloxy)methyl)tetrahydrofuran-2-yl)methanol
103579-13-1 [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: 484.7±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±6.0 kJ/mol
    Flash Point: 246.9±20.4 °C
    Index of Refraction: 1.463
    Molar Refractivity: 116.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 20
    #Rule of 5 Violations: 1
    ACD/LogP: 8.59
    ACD/LogD (pH 5.5): 8.35
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 830898.63
    ACD/LogD (pH 7.4): 8.35
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 830898.63
    Polar Surface Area: 39 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 35.8±3.0 dyne/cm
    Molar Volume: 421.3±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) =  8.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-010  (Modified Grain method)
    Subcooled liquid VP: 6.49E-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):  0.0003943
       log Kow used: 8.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0077664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.86E-009  atm-m3/mole
   Group Method:   1.38E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.696E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.78  (KowWin est)
  Log Kaw used:  -6.493  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0471
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7980
   Biowin6 (MITI Non-Linear Model):   0.8175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1434
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.65E-007 Pa (6.49E-009 mm Hg)
  Log Koa (Koawin est  ): 15.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47 
       Octanol/air (Koa) model:  460 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.2816 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.751 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4596
      Log Koc:  3.662 

 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 = 0.876 (BCF = 7.524)
       log Kow used: 8.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.461E+005  hours   (6087 days)
    Half-Life from Model Lake : 1.594E+006  hours   (6.641E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0431          3.5          1000       
   Water     1.85            900          1000       
   Soil      30              1.8e+003     1000       
   Sediment  68.1            8.1e+003     0          
     Persistence Time: 3.23e+003 hr

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