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ChemSpider 2D Image | methyl 3-hydroxypalmitate | C17H34O3

methyl 3-hydroxypalmitate

  • Molecular FormulaC17H34O3
  • Average mass286.450 Da
  • Monoisotopic mass286.250793 Da
  • ChemSpider ID93492

More details:






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

3-Hydroxyhexadécanoate de méthyle [French] [ACD/IUPAC Name]
Hexadecanoic acid, 3-hydroxy-, methyl ester [ACD/Index Name]
Methyl 3-hydroxyhexadecanoate [ACD/IUPAC Name]
methyl 3-hydroxypalmitate
Methyl-3-hydroxyhexadecanoat [German] [ACD/IUPAC Name]
[51883-36-4]
3-hydroxy Palmitic Acid methyl ester
3-Hydroxyhexadecanoic Acid Methyl Ester
3-hydroxy-hexadecanoic acid, methyl ester
More...

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

CHEBI:29479 [DBID]
C11849 [DBID]
H4523_SIGMA [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 388.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.8±6.0 kJ/mol
Flash Point: 147.4±13.2 °C
Index of Refraction: 1.454
Molar Refractivity: 84.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 6.21
ACD/BCF (pH 5.5): 30685.33
ACD/KOC (pH 5.5): 56666.88
ACD/LogD (pH 7.4): 6.21
ACD/BCF (pH 7.4): 30685.33
ACD/KOC (pH 7.4): 56666.88
Polar Surface Area: 47 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 310.5±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-007  (Modified Grain method)
    Subcooled liquid VP: 2.98E-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):  0.6326
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-007  atm-m3/mole
   Group Method:   2.81E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.635E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -4.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0525
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1647  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0619  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9574
   Biowin6 (MITI Non-Linear Model):   0.9619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8358
 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):  0.000397 Pa (2.98E-006 mm Hg)
  Log Koa (Koawin est  ): 10.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00755 
       Octanol/air (Koa) model:  0.00908 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.214 
       Mackay model           :  0.377 
       Octanol/air (Koa) model:  0.421 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8460 E-12 cm3/molecule-sec
      Half-Life =     0.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  899.3
      Log Koc:  2.954 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.784E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.231  years  
  Kb Half-Life at pH 7:      12.311  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.697 (BCF = 497.6)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3528  hours   (147 days)
    Half-Life from Model Lake : 3.863E+004  hours   (1610 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.385           9.22         1000       
   Water     9.71            360          1000       
   Soil      44.9            720          1000       
   Sediment  45              3.24e+003    0          
     Persistence Time: 870 hr




                    

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