ChemSpider 2D Image | Methyl melissate | C31H62O2

Methyl melissate

  • Molecular FormulaC31H62O2
  • Average mass466.823 Da
  • Monoisotopic mass466.474976 Da
  • ChemSpider ID11894

More details:

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

211-113-1 [EINECS]
629-83-4 [RN]
Melissic acid methyl ester
Methyl melissate
Methyl Triacontanate
Methyl triacontanoate [ACD/IUPAC Name]
Methyltriacontanoat
Methyl-triacontanoat [German] [ACD/IUPAC Name]
n-Triacontanoic Acid Methyl Ester
Triacontanoate de méthyle [French] [ACD/IUPAC Name]
More...

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

63641_FLUKA [DBID]
63642_FLUKA [DBID]
NSC20743 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      3270 (estimated with error: 47) NIST Spectra mainlib_155453, replib_27743, replib_336313

    • Retention Index (Normal Alkane):

      3316.65 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.252 mm; Column length: 30 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 240 C; End T: 340 C; CAS no: 629834; Active phase: DB-1MS; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stransky, K.; Zarevucka, M.; Valterova, I.; Wimmer, Z., Gas chromatographic retention data of wax esters, J. Chromatogr. A, 1128, 2006, 208-219.) NIST Spectra nist ri
      3305.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 325 C; End time: 15 min; Start time: 1 min; CAS no: 629834; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jimenez, J.J.; Bernal, J.L.; Aumente, S.; Toribio, L.; Bernal, J., Jr., Quality assurance of commercial beeswax. II. Gas chromatography-electron impact ionization mass spectormetry of alcohols and acids, J. Chromatogr. A, 1007, 2003, 101-116.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 475.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 240.0±8.3 °C
Index of Refraction: 1.455
Molar Refractivity: 147.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 1
ACD/LogP: 15.06
ACD/LogD (pH 5.5): 13.15
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 13.15
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 26 Å2
Polarizability: 58.5±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 543.7±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) =  14.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-009  (Modified Grain method)
    Subcooled liquid VP: 5.44E-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):  1.011e-009
       log Kow used: 14.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6684e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-001  atm-m3/mole
   Group Method:   1.86E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.197E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  14.12  (KowWin est)
  Log Kaw used:  1.301  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8079
   Biowin2 (Non-Linear Model)     :   0.9091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0515
   Biowin6 (MITI Non-Linear Model):   0.9723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2588
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.25E-006 Pa (5.44E-008 mm Hg)
  Log Koa (Koawin est  ): 12.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.414 
       Octanol/air (Koa) model:  1.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6291 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.323 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.676E+007
      Log Koc:  7.986 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.016E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.000  days   
  Kb Half-Life at pH 7:       7.283  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 14.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.86 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.205  hours
    Half-Life from Model Lake :      205.2  hours   (8.551 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0707          6.65         1000       
   Water     1.82            900          1000       
   Soil      31              1.8e+003     1000       
   Sediment  67.1            8.1e+003     0          
     Persistence Time: 3.3e+003 hr

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