ChemSpider 2D Image | 5-(Benzyloxy)-2-hexyl-3-hydroxyhexadecanoic acid | C29H50O4

5-(Benzyloxy)-2-hexyl-3-hydroxyhexadecanoic acid

  • Molecular FormulaC29H50O4
  • Average mass462.705 Da
  • Monoisotopic mass462.370911 Da
  • ChemSpider ID14249485

More details:

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

5-(Benzyloxy)-2-hexyl-3-hydroxyhexadecanoic acid [ACD/IUPAC Name]
5-(Benzyloxy)-2-hexyl-3-hydroxyhexadecansäure [German] [ACD/IUPAC Name]
Acide 5-(benzyloxy)-2-hexyl-3-hydroxyhexadécanoïque [French] [ACD/IUPAC Name]
Hexadecanoic acid, 2-hexyl-3-hydroxy-5-(phenylmethoxy)- [ACD/Index Name]
112763-98-1 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 598.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 184.5±22.2 °C
Index of Refraction: 1.500
Molar Refractivity: 137.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 1
ACD/LogP: 9.69
ACD/LogD (pH 5.5): 8.63
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 338170.13
ACD/LogD (pH 7.4): 6.84
ACD/BCF (pH 7.4): 17839.43
ACD/KOC (pH 7.4): 5464.25
Polar Surface Area: 67 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 468.5±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) =  9.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-014  (Modified Grain method)
    Subcooled liquid VP: 3.77E-012 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):  0.000148
       log Kow used: 9.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00059675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-012  atm-m3/mole
   Group Method:   2.94E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.693E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.17  (KowWin est)
  Log Kaw used:  -9.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7563
   Biowin2 (Non-Linear Model)     :   0.5637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3112  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2285  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3042
   Biowin6 (MITI Non-Linear Model):   0.1527
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2442
 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):  5.03E-010 Pa (3.77E-012 mm Hg)
  Log Koa (Koawin est  ): 18.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.97E+003 
       Octanol/air (Koa) model:  1.62E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.9949 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.006 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.345E+004
      Log Koc:  4.638 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.284E+009  hours   (1.785E+008 days)
    Half-Life from Model Lake : 4.673E+010  hours   (1.947E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.197           4.01         1000       
   Water     5.42            208          1000       
   Soil      33.3            416          1000       
   Sediment  61.1            1.87e+003    0          
     Persistence Time: 721 hr

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