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ChemSpider 2D Image | 5251691 | C15H28O2

5251691

  • Molecular FormulaC15H28O2
  • Average mass240.382 Da
  • Monoisotopic mass240.208923 Da
  • ChemSpider ID4877308
  • Double-bond stereo - Double-bond stereo


More details:






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

(9E)-9-Tétradécénoate de méthyle [French] [ACD/IUPAC Name]
5251691
72025-18-4 [RN]
9-Tetradecenoic acid, methyl ester, (9E)- [ACD/Index Name]
Methyl (9E)-9-tetradecenoate [ACD/IUPAC Name]
Methyl myristelaidate
Methyl trans-9-tetradecenoate
Methyl-(9E)-9-tetradecenoat [German] [ACD/IUPAC Name]
MFCD00133548
Myristelaidic acid methyl ester
More...

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

70055_FLUKA [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 306.6±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 90.9±20.4 °C
Index of Refraction: 1.450
Molar Refractivity: 73.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.76
ACD/BCF (pH 5.5): 14001.65
ACD/KOC (pH 5.5): 32316.42
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 14001.65
ACD/KOC (pH 7.4): 32316.42
Polar Surface Area: 26 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 273.2±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00158  (Modified Grain method)
    Subcooled liquid VP: 0.00185 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):  0.1816
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29103 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-003  atm-m3/mole
   Group Method:   1.94E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.752E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -0.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9157
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1065  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9989  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8481
   Biowin6 (MITI Non-Linear Model):   0.9186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6439
 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):  0.247 Pa (0.00185 mm Hg)
  Log Koa (Koawin est  ): 6.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-005 
       Octanol/air (Koa) model:  1.46E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000439 
       Mackay model           :  0.000972 
       Octanol/air (Koa) model:  0.000117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.0658 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  76.6658 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.858 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.674 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000706 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5396
      Log Koc:  3.732 

 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 = 2.460 (BCF = 288.1)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.00194 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2.05  hours
    Half-Life from Model Lake :      152.4  hours   (6.349 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    90.54  percent
    Total to Air:                1.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0925          1.35         1000       
   Water     6.65            360          1000       
   Soil      41.5            720          1000       
   Sediment  51.8            3.24e+003    0          
     Persistence Time: 834 hr




                    

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