4-Hydroxyphenylpyruvate C9H8O4 structure

C9H8O4 structure
Molecular Formula C9H8O4
Average mass 180.157 Da
Density 1.4±0.1 g/cm3
Boiling Point 380.8±25.0 °C at 760 mmHg
Flash Point 198.3±19.7 °C
Molar Refractivity 43.9±0.3 cm3
Polarizability 17.4±0.5 10-24cm3
Surface Tension 64.6±3.0 dyne/cm
Molar Volume 128.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1705 (estimated with error: 89) NIST Spectra mainlib_248689, replib_7471
    • Retention Index (Normal Alkane):

      1347 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 156398; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1365 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 156398; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 380.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 198.3±19.7 °C
Index of Refraction: 1.597
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.20
ACD/LogD (pH 5.5): -2.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 64.6±3.0 dyne/cm
Molar Volume: 128.9±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) = -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 349.64 (Adapted Stein & Brown method)
 Melting Pt (deg C): 125.74 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.56E-006 (Modified Grain method)
 Subcooled liquid VP: 3.6E-005 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): 5.351e+005
 log Kow used: -0.02 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.005e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.83E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.577E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.02 (KowWin est)
 Log Kaw used: -12.126 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.106
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9049
 Biowin2 (Non-Linear Model) : 0.9295
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1472 (weeks )
 Biowin4 (Primary Survey Model) : 3.9445 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3987
 Biowin6 (MITI Non-Linear Model): 0.3326
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6001
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0048 Pa (3.6E-005 mm Hg)
 Log Koa (Koawin est ): 12.106
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000625 
 Octanol/air (Koa) model: 0.313 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0221 
 Mackay model : 0.0476 
 Octanol/air (Koa) model: 0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 41.9637 E-12 cm3/molecule-sec
 Half-Life = 0.255 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.059 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0348 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.02 (estimated)

 Volatilization from Water:
 Henry LC: 1.83E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.294E+010 hours (1.789E+009 days)
 Half-Life from Model Lake : 4.685E+011 hours (1.952E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.4e-007 6.12 1000 
 Water 38.5 360 1000 
 Soil 61.4 720 1000 
 Sediment 0.071 3.24e+003 0 
 Persistence Time: 582 hr




 

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