ChemSpider 2D Image | GQ5750000 | C7H12O2

GQ5750000

  • Molecular FormulaC7H12O2
  • Average mass128.169 Da
  • Monoisotopic mass128.083725 Da
  • ChemSpider ID12000

More details:






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

211-319-1 [EINECS]
2-Butenoic acid, 3-methyl-, ethyl ester [ACD/Index Name]
3,3-dimethylacrylic acid ethyl ester
3-Méthyl-2-buténoate d'éthyle [French] [ACD/IUPAC Name]
638-10-8 [RN]
Ethyl 3,3-dimethylacrylate
Ethyl 3-methyl-2-butenoate [ACD/IUPAC Name]
ethyl 3-methylbut-2-enoate
Ethyl 3-Methylcrotonate
Ethyl-3-methyl-2-butenoat [German] [ACD/IUPAC Name]
More...

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

2Z69LO3855 [DBID]
194328_ALDRICH [DBID]
AI3-32913 [DBID]
BRN 1744854 [DBID]
NSC 61853 [DBID]
NSC 99208 [DBID]
NSC61853 [DBID]
NSC99208 [DBID]
UNII:2Z69LO3855 [DBID]
NCIOpen2_002201 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      869 (estimated with error: 47) NIST Spectra mainlib_239392, replib_249744, replib_107397
      902 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 638108; 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
    • Retention Index (Normal Alkane):

      911 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 230 C; CAS no: 638108; Active phase: ZB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A., Composition of commercial Cape chamomile oil (Eriocephalus punctulatus), Flavour Fragr. J., 18, 2003, 510-514., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 230 C; CAS no: 638108; Active phase: ZB-1; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A., Composition of commercial Cape chamomile oil (Eriocephalus punctuatus / Eriocephalus tenuifolius), 2008.) NIST Spectra nist ri
      1216.4 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 220 C; Start time: 4 min; CAS no: 638108; Active phase: CP-WAX 57CB; Carrier gas: He; Phase thickness: 1.3 um; Data type: Normal alkane RI; Authors: Maciel, M.I.; Hansen, T.J.; Aldinger, S.B.; Labows, J.N., Flavor chemistry of cashew apple juice, J. Agric. Food Chem., 34(5), 1986, 923-927.) NIST Spectra nist ri
    • Retention Index (Linear):

      924 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 2 min; CAS no: 638108; Active phase: SPB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Engel, E.; Ratel, J., Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication, J. Chromatogr. A, 1154, 2007, 331-341.) NIST Spectra nist ri
      1217 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 20C(30s) =>fast=>60C =>4C/min => 220C (20min); CAS no: 638108; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cantergiani, E.; Brevard, H.; Krebs, Y.; Feria-Morales, A.; Amado, R.; Yeretzian, C., Characterisation of the aroma of green Mexican coffee and identification of mouldy/earthy defect, Eur. Food Res. Technol., 212, 2001, 648-657.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 153.5±0.0 °C at 760 mmHg
Vapour Pressure: 3.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.0±3.0 kJ/mol
Flash Point: 33.9±0.0 °C
Index of Refraction: 1.426
Molar Refractivity: 36.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.58
ACD/KOC (pH 5.5): 324.09
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.58
ACD/KOC (pH 7.4): 324.09
Polar Surface Area: 26 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 26.1±3.0 dyne/cm
Molar Volume: 141.0±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

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  153.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1289
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5043.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-004  atm-m3/mole
   Group Method:   9.09E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.461E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -1.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.090
      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)    :   0.7314
   Biowin6 (MITI Non-Linear Model):   0.8567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7217
 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):  415 Pa (3.11 mm Hg)
  Log Koa (Koawin est  ): 4.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E-009 
       Octanol/air (Koa) model:  3.02E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.61E-007 
       Mackay model           :  5.79E-007 
       Octanol/air (Koa) model:  2.42E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3487 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.968 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 4.2E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.78
      Log Koc:  1.529 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.237E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.521  years  
  Kb Half-Life at pH 7:      35.212  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.978 (BCF = 9.497)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.447  hours
    Half-Life from Model Lake :      187.1  hours   (7.795 days)

 Removal In Wastewater Treatment:
    Total removal:               6.83  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.27  percent
    Total to Air:                4.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.459           2.53         1000       
   Water     28.9            360          1000       
   Soil      70.5            720          1000       
   Sediment  0.126           3.24e+003    0          
     Persistence Time: 354 hr




                    

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