ChemSpider 2D Image | Ethyl 3-hydroxytridecanoate | C15H30O3

Ethyl 3-hydroxytridecanoate

  • Molecular FormulaC15H30O3
  • Average mass258.397 Da
  • Monoisotopic mass258.219482 Da
  • ChemSpider ID500701

More details:






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

3-Hydroxytridécanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-hydroxytridecanoate [ACD/IUPAC Name]
Ethyl-3-hydroxytridecanoat [German] [ACD/IUPAC Name]
Tridecanoic acid, 3-hydroxy-, ethyl ester [ACD/Index Name]
107141-15-1 [RN]
3-hydroxy-tridecanoic acid ethyl ester
tridecanoic acid, 3-hydroxy-ethyl-ester

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

  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1842 (estimated with error: 89) NIST Spectra mainlib_153613
    • Retention Index (Linear):

      1539 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 10 m; Column type: Capillary; Heat rate: 50 K/min; Start T: 40 C; End T: 275 C; End time: 0.5 min; Start time: 0.5 min; CAS no: 107141151; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Setkova, L.; Risticevic, S.; Pawliszyn, J., Rapid headspace solid-phase microextraction-gas chromatographic-time-of-flight mass spectrometric method for qualitative profiling of ice wine volatile fraction I. Method development and optimization, J. Chromatogr. A, 1147, 2007, 213-223.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 359.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 70.0±6.0 kJ/mol
Flash Point: 137.5±13.2 °C
Index of Refraction: 1.452
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3772.57
ACD/KOC (pH 5.5): 12640.11
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3772.57
ACD/KOC (pH 7.4): 12640.11
Polar Surface Area: 47 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 277.5±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-006  (Modified Grain method)
    Subcooled liquid VP: 1.41E-005 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):  6.301
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7575 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:   1.34E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.385E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -5.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.835
      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)    :   0.9420
   Biowin6 (MITI Non-Linear Model):   0.9601
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7839
 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):  0.00188 Pa (1.41E-005 mm Hg)
  Log Koa (Koawin est  ): 9.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0016 
       Octanol/air (Koa) model:  0.00168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0545 
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  0.118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0509 E-12 cm3/molecule-sec
      Half-Life =     0.427 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0839 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  264.4
      Log Koc:  2.422 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.303  years  
  Kb Half-Life at pH 7:      13.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.941 (BCF = 87.21)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7025  hours   (292.7 days)
    Half-Life from Model Lake : 7.677E+004  hours   (3199 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.571           10.2         1000       
   Water     18.7            360          1000       
   Soil      68.9            720          1000       
   Sediment  11.9            3.24e+003    0          
     Persistence Time: 595 hr




                    

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