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Search term: NHARPDSAXCBDDR (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Propyl methacrylate | C7H12O2

Propyl methacrylate

  • Molecular FormulaC7H12O2
  • Average mass128.169 Da
  • Monoisotopic mass128.083725 Da
  • ChemSpider ID15775

More details:

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

218-639-0 [EINECS]
2210-28-8 [RN]
2-Propenoic acid, 2-methyl-, propyl ester [ACD/Index Name]
Méthacrylate de propyle [French] [ACD/IUPAC Name]
MFCD00048690 [MDL number]
N-propyl methacrylate
propyl 2-methylacrylate
propyl 2-methylprop-2-enoate
Propyl methacrylate [ACD/IUPAC Name]
Propylmethacrylat [German] [ACD/IUPAC Name]
More...

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

95Q6J7A6N3 [DBID]
AI3-14513 [DBID]
BRN 1744849 [DBID]
CCRIS 4864 [DBID]
HSDB 5455 [DBID]
NSC 32624 [DBID]
NSC32624 [DBID]
UNII:95Q6J7A6N3 [DBID]
UNII-95Q6J7A6N3 [DBID]
ZINC01665008 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      pale orange liquid OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable, but may polymerize. Flammable. Incompatible withstrong oxidizing agents. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      IPR-MUS LD50 1121 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      10-36/37/38 Alfa Aesar L09493
      26-28 Alfa Aesar L09493
      3 Alfa Aesar L09493
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L09493
      H226-H315-H319-H335 Alfa Aesar L09493
      IRRITANT Alfa Aesar L09493
      P305+P351+P338-P302+P352 Alfa Aesar L09493
      Safety glasses, gloves, good ventilation. Treat aspotentially harmful. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar L09493
  • Gas Chromatography

    • Retention Index (Kovats):

      852 (estimated with error: 47) NIST Spectra mainlib_291925, replib_76061
      864 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.28 mm; Column length: 19 m; Column type: Capillary; Start T: 120 C; CAS no: 2210288; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Dufka, O.; Matousek, P.; Churacek, J., Chromatography of monomers. II. Glass capillary gas chromatography of C1-C18 alkyl esters of acrylic and methacrylic acids, J. Chromatogr., 325, 1985, 367-378.) NIST Spectra nist ri
      868 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.28 mm; Column length: 19 m; Column type: Capillary; Start T: 80 C; CAS no: 2210288; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Dufka, O.; Matousek, P.; Churacek, J., Chromatography of monomers. II. Glass capillary gas chromatography of C1-C18 alkyl esters of acrylic and methacrylic acids, J. Chromatogr., 325, 1985, 367-378.) NIST Spectra nist ri
      856 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 2210288; Active phase: SE-30; Substrate: Celite 560 silanized; Data type: Kovats RI; Authors: Allen, I.D.; Haken, J.K., Gas chromatography of homologous esters. Part IV. Influence of stationary phase polarity on retention of unsaturated esters, J. Chromatogr., 51, 1970, 415-422., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 2210288; Active phase: SE-30; Substrate: Celite 560; Data type: Kovats RI; Authors: Germaine, R.W.; Haken, J.K., Gas chromatography of homologous esters. Part 2. Unsaturated esters, J. Chromatogr., 43, 1969, 43-47., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 2210288; Active phase: SE-30; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Haken, J.K.; Srisukh, D., Gas chromatography of homologous esters. XV. Molecular retention indices of aliphatic esters, J. Chromatogr., 219, 1981, 45-52., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 2210288; Active phase: OV-1; Data type: Kovats RI; Authors: Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. Part V. Retention of aliphatic esters on non-polar, donar and acceptor stationary phases, J. Chromatogr., 60, 1971, 33-44.) NIST Spectra nist ri
      863 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 2210288; Active phase: SE-30; Carrier gas: He; Substrate: Celatom silanized (62-72 mesh); Data type: Kovats RI; Authors: Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. IX. Structure-retention increments of unsaturated esters, J. Chromatogr., 111, 1975, 171-187.) NIST Spectra nist ri
      840 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 2210288; Active phase: SE-30; Carrier gas: He; Substrate: Celatom silanized (62-72 mesh); Data type: Kovats RI; Authors: Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. IX. Structure-retention increments of unsaturated esters, J. Chromatogr., 111, 1975, 171-187.) NIST Spectra nist ri
      1127 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 46 m; Column type: Capillary; Start T: 80 C; CAS no: 2210288; Active phase: SP-1000; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Dufka, O.; Matousek, P.; Churacek, J., Chromatography of monomers. II. Glass capillary gas chromatography of C1-C18 alkyl esters of acrylic and methacrylic acids, J. Chromatogr., 325, 1985, 367-378.) NIST Spectra nist ri
      1137 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 46 m; Column type: Capillary; Start T: 120 C; CAS no: 2210288; Active phase: SP-1000; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Dufka, O.; Matousek, P.; Churacek, J., Chromatography of monomers. II. Glass capillary gas chromatography of C1-C18 alkyl esters of acrylic and methacrylic acids, J. Chromatogr., 325, 1985, 367-378.) 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: 141.0±0.0 °C at 760 mmHg
Vapour Pressure: 6.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.8±3.0 kJ/mol
Flash Point: 34.7±7.0 °C
Index of Refraction: 1.417
Molar Refractivity: 35.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.45
ACD/KOC (pH 5.5): 382.30
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.45
ACD/KOC (pH 7.4): 382.30
Polar Surface Area: 26 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 142.5±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  140.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  141 deg C
    VP  (exp database):  6.38E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1104
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2358.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-004  atm-m3/mole
   Group Method:   5.60E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.272E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -1.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8607
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0561  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8918  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7866
   Biowin6 (MITI Non-Linear Model):   0.9026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7537
 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):  851 Pa (6.38 mm Hg)
  Log Koa (Koawin est  ): 4.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53E-009 
       Octanol/air (Koa) model:  4.29E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.27E-007 
       Mackay model           :  2.82E-007 
       Octanol/air (Koa) model:  3.43E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2802 E-12 cm3/molecule-sec
      Half-Life =     0.503 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.032 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): 2.05E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.48
      Log Koc:  1.538 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.727E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.054  years  
  Kb Half-Life at pH 7:      80.536  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.038 (BCF = 10.92)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.00056 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.339  hours
    Half-Life from Model Lake :      120.4  hours   (5.018 days)

 Removal In Wastewater Treatment:
    Total removal:              21.68  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:               19.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.81            8.05         1000       
   Water     32.2            360          1000       
   Soil      64.8            720          1000       
   Sediment  0.157           3.24e+003    0          
     Persistence Time: 234 hr

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