Phenoxyacetic acid C8H8O3 structure Flashcard

C8H8O3 structure
Molecular FormulaC8H8O3
Average mass152.147 Da
Density1.2±0.1 g/cm3
Boiling Point285.0±0.0 °C at 760 mmHg
Flash Point115.1±13.3 °C
Molar Refractivity39.1±0.3 cm3
Polarizability15.5±0.5 10-24cm3
Surface Tension46.6±3.0 dyne/cm
Molar Volume124.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      98-100 °C SynQuest
      100 °C TCI P0107
      98-101 °C Alfa Aesar
      97-100 °C Merck Millipore 1943, 800667
      98.5 °C Jean-Claude Bradley Open Melting Point Dataset 17992
      100 °C Jean-Claude Bradley Open Melting Point Dataset 13983, 8253
      98-101 °C Alfa Aesar A12541
      98-100 °C SynQuest 59572, 2621-1-02
      98-100 °C Oakwood
      98-100 °C LabNetwork LN00195714
      98-100 °C Indofine
      98-99 °C FooDB FDB008245
    • Experimental Boiling Point:

      285 °C Alfa Aesar
      285 °C Food and Agriculture Organization of the United Nations Phenoxyacetic acid
      285 °C Alfa Aesar A12541
      285 °C LabNetwork LN00195714
      285 °C (Decomposes) FooDB FDB008245
    • Experimental LogP:

      1.341 Vitas-M STK300005
    • Experimental Flash Point:

      165 °C Alfa Aesar
      165 °C Alfa Aesar
      165 °F (73.8889 °C)
      Alfa Aesar A12541
      165 °C LabNetwork LN00195714
    • Experimental Solubility:

      -1.10 Egon Willighagen
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      100 °C TCI
      100 °C TCI P0107
  • Miscellaneous
    • Appearance:

      Colourless needle-like crystals; sour sweet odour Food and Agriculture Organization of the United Nations Phenoxyacetic acid
    • Safety:

      22-36/37/38 Alfa Aesar A12541
      26-36/37 Alfa Aesar A12541
      H302-H315-H319-H335 Alfa Aesar A12541
      Harmful SynQuest 2621-1-02, 59572
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12541
      R22,R36/37/38 SynQuest 2621-1-02, 59572
      S22,S24/25,S26,S36/37/39,S45 SynQuest 2621-1-02, 59572
      Warning Alfa Aesar A12541
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A12541
  • Gas Chromatography
    • Retention Index (Kovats):

      1325 (estimated with error: 89) NIST Spectra mainlib_229967, replib_291116, replib_4897

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

Density: 1.2±0.1 g/cm3
Boiling Point: 285.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 115.1±13.3 °C
Index of Refraction: 1.541
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): -0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 124.6±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) = 1.33
 Log Kow (Exper. database match) = 1.34
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 283.35 (Adapted Stein & Brown method)
 Melting Pt (deg C): 73.19 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000832 (Modified Grain method)
 MP (exp database): 98.5 deg C
 BP (exp database): 285 deg C
 Subcooled liquid VP: 0.00431 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): 1.322e+004
 log Kow used: 1.34 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.2e+004 mg/L (10 deg C)
 Exper. Ref: CHIOU,CT ET AL. (1977)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 11323 mg/L
 Wat Sol (Exper. database match) = 12000.00
 Exper. Ref: CHIOU,CT ET AL. (1977)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.68E-008 atm-m3/mole
 Group Method: 7.56E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.260E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.34 (exp database)
 Log Kaw used: -6.163 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.503
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0078
 Biowin2 (Non-Linear Model) : 0.9961
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1914 (weeks )
 Biowin4 (Primary Survey Model) : 4.0958 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7264
 Biowin6 (MITI Non-Linear Model): 0.8349
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9679
 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): 0.575 Pa (0.00431 mm Hg)
 Log Koa (Koawin est ): 7.503
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.22E-006 
 Octanol/air (Koa) model: 7.82E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000189 
 Mackay model : 0.000417 
 Octanol/air (Koa) model: 0.000625 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 26.2971 E-12 cm3/molecule-sec
 Half-Life = 0.407 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.881 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000303 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10.98
 Log Koc: 1.041 

 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: 1.34 (expkow database)

 Volatilization from Water:
 Henry LC: 1.68E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.299E+004 hours (1791 days)
 Half-Life from Model Lake : 4.691E+005 hours (1.954E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.94 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.84 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 0.273 9.76 1000 
 Water 33.3 360 1000 
 Soil 66.4 720 1000 
 Sediment 0.0735 3.24e+003 0 
 Persistence Time: 545 hr


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