ChemSpider 2D Image | Pentadecyl methacrylate | C19H36O2

Pentadecyl methacrylate

  • Molecular FormulaC19H36O2
  • Average mass296.488 Da
  • Monoisotopic mass296.271515 Da
  • ChemSpider ID72476

More details:

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

228-126-3 [EINECS]
2-Propenoic acid, 2-methyl-, pentadecyl ester [ACD/Index Name]
6140-74-5 [RN]
Méthacrylate de pentadécyle [French] [ACD/IUPAC Name]
Methacrylic acid, pentadecyl ester
Pentadecyl 2-methyl-2-propenoate
pentadecyl 2-methylprop-2-enoate
Pentadecyl methacrylate [ACD/IUPAC Name]
Pentadecylmethacrylat [German] [ACD/IUPAC Name]
2-methylacrylic acid pentadecyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B5WR39GORA [DBID]
UNII:B5WR39GORA [DBID]
UNII-B5WR39GORA [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2044 (estimated with error: 47) NIST Spectra mainlib_340291

    • Retention Index (Linear):

      2074 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.19 mm; Column length: 30 m; Column type: Capillary; Description: 20C=> 5C/min =>120C=>10C/min =>280C; CAS no: 6140745; Active phase: 5 % Phenyl methyl siloxane; Data type: Linear RI; Authors: Zaikin, V.G., Personal Communication: Retention indices measured during the period 2006 to 2007 (I), 2007.) 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: 370.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 160.4±7.6 °C
Index of Refraction: 1.449
Molar Refractivity: 91.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 8.78
ACD/LogD (pH 5.5): 8.32
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 796192.63
ACD/LogD (pH 7.4): 8.32
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 796192.63
Polar Surface Area: 26 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 340.5±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) =  8.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.35E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000174 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):  0.001409
       log Kow used: 8.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.65E-003  atm-m3/mole
   Group Method:   3.54E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.035E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.15  (KowWin est)
  Log Kaw used:  -0.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8890
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9825  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9180  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8788
   Biowin6 (MITI Non-Linear Model):   0.9256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7479
 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):  0.0232 Pa (0.000174 mm Hg)
  Log Koa (Koawin est  ): 8.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000129 
       Octanol/air (Koa) model:  0.000111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00465 
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  0.0088 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2368 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.357 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00744 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.343E+004
      Log Koc:  4.728 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.215E-003  L/mol-sec
  Kb Half-Life at pH 8:      18.080  years  
  Kb Half-Life at pH 7:     180.797  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.734 (BCF = 54.18)
       log Kow used: 8.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.0354 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.786  hours
    Half-Life from Model Lake :      163.9  hours   (6.828 days)

 Removal In Wastewater Treatment:
    Total removal:              94.05  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.191           5.25         1000       
   Water     3.77            360          1000       
   Soil      28.1            720          1000       
   Sediment  67.9            3.24e+003    0          
     Persistence Time: 1.23e+003 hr

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