ChemSpider 2D Image | 3-Hydroxy-2-butanyl stearate | C22H44O3

3-Hydroxy-2-butanyl stearate

  • Molecular FormulaC22H44O3
  • Average mass356.583 Da
  • Monoisotopic mass356.329041 Da
  • ChemSpider ID480228

More details:

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

2-Hydroxy-1-methylpropyl stearate
3-Hydroxy-2-butanyl stearate [ACD/IUPAC Name]
3-Hydroxy-2-butanylstearat [German] [ACD/IUPAC Name]
Octadecanoic acid, 2-hydroxy-1-methylpropyl ester [ACD/Index Name]
Stéarate de 3-hydroxy-2-butanyle [French] [ACD/IUPAC Name]
Stearic acid, 2-hydroxy-1-methylpropyl ester
14251-39-9 [RN]
Stearic acid 2-hydroxy-1-methylpropyl ester

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

Density: 0.9±0.1 g/cm3
Boiling Point: 457.0±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±6.0 kJ/mol
Flash Point: 168.8±14.0 °C
Index of Refraction: 1.457
Molar Refractivity: 107.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 8.54
ACD/LogD (pH 5.5): 8.44
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 926486.94
ACD/LogD (pH 7.4): 8.44
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 926486.94
Polar Surface Area: 47 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 393.4±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) =  8.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.31E-009  (Modified Grain method)
    Subcooled liquid VP: 9.72E-008 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):  0.002246
       log Kow used: 8.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0023186 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-006  atm-m3/mole
   Group Method:   2.50E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.736E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.09  (KowWin est)
  Log Kaw used:  -4.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0191
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0097  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9607  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8467
   Biowin6 (MITI Non-Linear Model):   0.9178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6684
 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):  1.3E-005 Pa (9.72E-008 mm Hg)
  Log Koa (Koawin est  ): 12.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.231 
       Octanol/air (Koa) model:  0.527 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.893 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.0991 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.764 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.921 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.642E+004
      Log Koc:  4.215 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.141E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.026  years  
  Kb Half-Life at pH 7:      10.259  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.814 (BCF = 65.12)
       log Kow used: 8.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      444.2  hours   (18.51 days)
    Half-Life from Model Lake :       5004  hours   (208.5 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.195           7.53         1000       
   Water     3.61            360          1000       
   Soil      31.2            720          1000       
   Sediment  65              3.24e+003    0          
     Persistence Time: 1.32e+003 hr

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