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ChemSpider 2D Image | Methyl 2-hydroxystearate | C19H38O3

Methyl 2-hydroxystearate

  • Molecular FormulaC19H38O3
  • Average mass314.503 Da
  • Monoisotopic mass314.282104 Da
  • ChemSpider ID467186

More details:






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

2-Hydroxyoctadécanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 2-hydroxyoctadecanoate [ACD/IUPAC Name]
Methyl 2-hydroxystearate
Methyl-2-hydroxyoctadecanoat [German] [ACD/IUPAC Name]
Octadecanoic acid, 2-hydroxy-, methyl ester [ACD/Index Name]
[2420-35-1]
1331-93-7 [RN]
2420-35-1 [RN]
2-hydroxy Stearic Acid methyl ester
2-hydroxy-octadecanoic acid, methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H7271_SIGMA [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 354.8±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.4±6.0 kJ/mol
Flash Point: 160.5±7.0 °C
Index of Refraction: 1.456
Molar Refractivity: 93.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 7.25
ACD/LogD (pH 5.5): 7.34
ACD/BCF (pH 5.5): 222091.47
ACD/KOC (pH 5.5): 233680.67
ACD/LogD (pH 7.4): 7.34
ACD/BCF (pH 7.4): 222090.98
ACD/KOC (pH 7.4): 233680.16
Polar Surface Area: 47 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 343.5±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) =  6.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.39E-008  (Modified Grain method)
    Subcooled liquid VP: 6.34E-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):  0.0629
       log Kow used: 6.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04983 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.520E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.69  (KowWin est)
  Log Kaw used:  -0.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0392
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1027  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0215  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9727
   Biowin6 (MITI Non-Linear Model):   0.9637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8878
 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):  8.45E-005 Pa (6.34E-007 mm Hg)
  Log Koa (Koawin est  ): 7.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0355 
       Octanol/air (Koa) model:  1.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.562 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  0.000922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0454 E-12 cm3/molecule-sec
      Half-Life =     0.445 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.338 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.651 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3123
      Log Koc:  3.495 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.715E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.037  days   
  Kb Half-Life at pH 7:     140.373  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.953 (BCF = 897.7)
       log Kow used: 6.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.00255 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.217  hours
    Half-Life from Model Lake :      172.9  hours   (7.204 days)

 Removal In Wastewater Treatment:
    Total removal:              93.71  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  percent
    Total to Air:                0.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.333           10.7         1000       
   Water     4.33            360          1000       
   Soil      35              720          1000       
   Sediment  60.3            3.24e+003    0          
     Persistence Time: 1.17e+003 hr




                    

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