Methyl phenylglyoxylate C9H8O3 structure

C9H8O3 structure
Molecular Formula C9H8O3
Average mass 164.158 Da
Density 1.2±0.1 g/cm3
Boiling Point 247.0±0.0 °C at 760 mmHg
Flash Point 103.8±15.9 °C
Molar Refractivity 42.7±0.3 cm3
Polarizability 16.9±0.5 10-24cm3
Surface Tension 41.1±3.0 dyne/cm
Molar Volume 141.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-30062]
    • Safety:

      20/21/22 Novochemy
      [NC-30062]
      20/21/36/37/39 Novochemy
      [NC-30062]
      Danger Biosynth W-108055
      GHS06 Biosynth W-108055
      GHS07; GHS09 Novochemy
      [NC-30062]
      H331 Biosynth W-108055
      H332; H403 Novochemy
      [NC-30062]
      P261; P311 Biosynth W-108055
      P332+P313; P305+P351+P338 Novochemy
      [NC-30062]
      TBC SynQuest 2629-1-08
      Warning Novochemy
      [NC-30062]
      Xn Novochemy
      [NC-30062]
  • Gas Chromatography
    • Retention Index (Kovats):

      1296 (estimated with error: 89) NIST Spectra mainlib_155499, replib_231655
    • Retention Index (Linear):

      1335.1 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 15206550; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC*GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 3, 2003, 665-682.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 247.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 103.8±15.9 °C
Index of Refraction: 1.518
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.07
ACD/KOC (pH 5.5): 141.12
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.07
ACD/KOC (pH 7.4): 141.12
Polar Surface Area: 43 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 41.1±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) = 1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 251.33 (Adapted Stein & Brown method)
 Melting Pt (deg C): 34.90 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0202 (Modified Grain method)
 Subcooled liquid VP: 0.0248 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): 3499
 log Kow used: 1.49 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3774.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.38E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.247E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.49 (KowWin est)
 Log Kaw used: -5.249 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.739
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9717
 Biowin2 (Non-Linear Model) : 0.9986
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9986 (weeks )
 Biowin4 (Primary Survey Model) : 3.8447 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6090
 Biowin6 (MITI Non-Linear Model): 0.7012
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6694
 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): 3.31 Pa (0.0248 mm Hg)
 Log Koa (Koawin est ): 6.739
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.07E-007 
 Octanol/air (Koa) model: 1.35E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.28E-005 
 Mackay model : 7.26E-005 
 Octanol/air (Koa) model: 0.000108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.9951 E-12 cm3/molecule-sec
 Half-Life = 5.361 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 64.335 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.27E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 19.17
 Log Koc: 1.283 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.447 (BCF = 2.8)
 log Kow used: 1.49 (estimated)

 Volatilization from Water:
 Henry LC: 1.38E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5437 hours (226.5 days)
 Half-Life from Model Lake : 5.942E+004 hours (2476 days)

 Removal In Wastewater Treatment:
 Total removal: 1.98 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.88 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.91 129 1000 
 Water 32.1 360 1000 
 Soil 66 720 1000 
 Sediment 0.0758 3.24e+003 0 
 Persistence Time: 536 hr




 

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