ChemSpider 2D Image | 3-Hydroxypropyl laurate | C15H30O3

3-Hydroxypropyl laurate

  • Molecular FormulaC15H30O3
  • Average mass258.397 Da
  • Monoisotopic mass258.219482 Da
  • ChemSpider ID74320

More details:






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

233-292-5 [EINECS]
3-Hydroxypropyl laurate [ACD/IUPAC Name]
3-Hydroxypropyllaurat [German] [ACD/IUPAC Name]
Dodecanoic acid, 3-hydroxypropyl ester [ACD/Index Name]
Laurate de 3-hydroxypropyle [French] [ACD/IUPAC Name]
10108-22-2 [RN]
10148-99-9 [RN]
3-HYDROXYPROPYL DODECANOATE
Atlas G 3851
Atlas G 917
More...

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

NSC 406283 [DBID]
NSC406283 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 325.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 65.7±6.0 kJ/mol
Flash Point: 119.0±13.2 °C
Index of Refraction: 1.453
Molar Refractivity: 74.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 3980.92
ACD/KOC (pH 5.5): 13135.95
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 3980.92
ACD/KOC (pH 7.4): 13135.95
Polar Surface Area: 47 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 277.1±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-006  (Modified Grain method)
    Subcooled liquid VP: 6.78E-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):  5.453
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-007  atm-m3/mole
   Group Method:   8.10E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.035E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -5.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0659
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2266  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1024  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0911
   Biowin6 (MITI Non-Linear Model):   0.9840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0813
 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):  0.000904 Pa (6.78E-006 mm Hg)
  Log Koa (Koawin est  ): 9.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00332 
       Octanol/air (Koa) model:  0.00197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.107 
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  0.136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3887 E-12 cm3/molecule-sec
      Half-Life =     0.525 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.295 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  301.1
      Log Koc:  2.479 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.417E-002  L/mol-sec
  Kb Half-Life at pH 8:     331.881  days   
  Kb Half-Life at pH 7:       9.086  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.997 (BCF = 99.35)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.162E+004  hours   (484.2 days)
    Half-Life from Model Lake : 1.269E+005  hours   (5288 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.532           12.6         1000       
   Water     17.3            360          1000       
   Soil      69.4            720          1000       
   Sediment  12.8            3.24e+003    0          
     Persistence Time: 646 hr




                    

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