ChemSpider 2D Image | MFCD00048290 | C7H12O2

MFCD00048290

  • Molecular FormulaC7H12O2
  • Average mass128.169 Da
  • Monoisotopic mass128.083725 Da
  • ChemSpider ID19554

More details:






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

10586-17-1 [RN]
1-methylethyl 2-methylprop-2-enoate
225-094-2 [EINECS]
234-188-2 [EINECS]
26655-94-7 [RN]
2-Propenoic acid, 2-methyl-, 1-methylethyl ester [ACD/Index Name]
4655-34-9 [RN]
isopropyl 2-methylacrylate
Isopropyl methacrylate [ACD/IUPAC Name]
Isopropylmethacrylat [German] [ACD/IUPAC Name]
More...

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

I03LI0901Y [DBID]
URP39ZM4BM [DBID]
182400_ALDRICH [DBID]
BRN 1744848 [DBID]
CCRIS 4832 [DBID]
NSC 32625 [DBID]
NSC32625 [DBID]
UNII:URP39ZM4BM [DBID]
UNII-URP39ZM4BM [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      787 (estimated with error: 47) NIST Spectra mainlib_290873, replib_149442, replib_76080
      806 (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: 4655349; 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
      811 (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: 4655349; 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
      807 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 4655349; 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
      1039 (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: 4655349; 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
      1043 (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: 4655349; 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: 125.0±0.0 °C at 760 mmHg
Vapour Pressure: 12.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.3±3.0 kJ/mol
Flash Point: 31.0±7.0 °C
Index of Refraction: 1.415
Molar Refractivity: 35.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.83
ACD/KOC (pH 5.5): 366.64
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.83
ACD/KOC (pH 7.4): 366.64
Polar Surface Area: 26 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 24.6±3.0 dyne/cm
Molar Volume: 142.8±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) =  2.18
    Log Kow (Exper. database match) =  2.25
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  126.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  12.5  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  125 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1120
       log Kow used: 2.25 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3953.2 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:   9.30E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.882E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (exp database)
  Log Kaw used:  -1.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.232
      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)    :   0.6375
   Biowin6 (MITI Non-Linear Model):   0.7837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4563
 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):  1.55E+003 Pa (11.6 mm Hg)
  Log Koa (Koawin est  ): 4.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-009 
       Octanol/air (Koa) model:  4.19E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.01E-008 
       Mackay model           :  1.55E-007 
       Octanol/air (Koa) model:  3.35E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5646 E-12 cm3/molecule-sec
      Half-Life =     0.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.952 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): 1.13E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.9
      Log Koc:  1.461 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.415E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.093  years  
  Kb Half-Life at pH 7:      90.927  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.033 (BCF = 10.78)
       log Kow used: 2.25 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00093 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.868  hours
    Half-Life from Model Lake :      115.3  hours   (4.804 days)

 Removal In Wastewater Treatment:
    Total removal:              29.81  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:               27.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.69            7.98         1000       
   Water     37.1            360          1000       
   Soil      59.1            720          1000       
   Sediment  0.178           3.24e+003    0          
     Persistence Time: 191 hr




                    

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