ChemSpider 2D Image | Tridecyl methacrylate | C17H32O2

Tridecyl methacrylate

  • Molecular FormulaC17H32O2
  • Average mass268.435 Da
  • Monoisotopic mass268.240234 Da
  • ChemSpider ID16313

More details:

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

219-671-8 [EINECS]
2495-25-2 [RN]
2-Propenoic acid, 2-methyl-, tridecyl ester [ACD/Index Name]
Méthacrylate de tridécyle [French] [ACD/IUPAC Name]
tridecyl 2-methylprop-2-enoate
Tridecyl methacrylate [ACD/IUPAC Name]
Tridecylmethacrylat [German] [ACD/IUPAC Name]
[2495-25-2] [RN]
2-methylacrylic acid tridecyl ester
2-methylprop-2-enoic acid tridecyl ester
More...

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

71FJI2DJAW [DBID]
408344_ALDRICH [DBID]
HSDB 5882 [DBID]
UNII:71FJI2DJAW [DBID]
UNII-71FJI2DJAW [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1846 (estimated with error: 47) NIST Spectra mainlib_340289

    • Retention Index (Linear):

      1874 (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: 2495252; 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: 339.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 142.9±7.6 °C
Index of Refraction: 1.447
Molar Refractivity: 82.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.72
ACD/LogD (pH 5.5): 7.36
ACD/BCF (pH 5.5): 232843.19
ACD/KOC (pH 5.5): 241723.78
ACD/LogD (pH 7.4): 7.36
ACD/BCF (pH 7.4): 232843.19
ACD/KOC (pH 7.4): 241723.78
Polar Surface Area: 26 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 307.5±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) =  7.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000449  (Modified Grain method)
    Subcooled liquid VP: 0.000675 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):  0.01409
       log Kow used: 7.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021065 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-003  atm-m3/mole
   Group Method:   1.77E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.126E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.17  (KowWin est)
  Log Kaw used:  -0.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9024
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0445  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9585  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8634
   Biowin6 (MITI Non-Linear Model):   0.9222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6959
 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):  0.09 Pa (0.000675 mm Hg)
  Log Koa (Koawin est  ): 7.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E-005 
       Octanol/air (Koa) model:  2.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0012 
       Mackay model           :  0.00266 
       Octanol/air (Koa) model:  0.00163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.4107 E-12 cm3/molecule-sec
      Half-Life =     0.302 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.625 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): 0.00193 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.571E+004
      Log Koc:  4.196 

 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 = 3.079 (BCF = 1201)
       log Kow used: 7.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.0177 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.726  hours
    Half-Life from Model Lake :      156.2  hours   (6.509 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    92.40  percent
    Total to Air:                0.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.217           5.58         1000       
   Water     4.02            360          1000       
   Soil      29.3            720          1000       
   Sediment  66.5            3.24e+003    0          
     Persistence Time: 1.18e+003 hr

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