2-(4-Hydroxyphenoxy)propanoic acid C9H10O4 structure

Flashcard maker : Rae Jordan

Molecular Formula C9H10O4
Average mass 182.173 Da
Density 1.3±0.1 g/cm3
Boiling Point 367.5±17.0 °C at 760 mmHg
Flash Point 151.3±14.4 °C
Molar Refractivity 45.6±0.3 cm3
Polarizability 18.1±0.5 10-24cm3
Surface Tension 53.2±3.0 dyne/cm
Molar Volume 139.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      143 °C Biosynth W-203501
    • Experimental Boiling Point:

      367.52 °C Biosynth W-203501
    • Experimental Flash Point:

      151.35 °C Biosynth W-203501
    • Experimental Gravity:

      151.35 g/mL Biosynth W-203501
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-38566]
    • Safety:

      20/21/22 Novochemy
      [NC-38566]
      20/21/36/37/39 Novochemy
      [NC-38566]
      GHS07 Biosynth W-203501
      GHS07; GHS09 Novochemy
      [NC-38566]
      H304; H403 Novochemy
      [NC-38566]
      H315; H319; H335 Biosynth W-203501
      IRRITANT Matrix Scientific 062983
      P261; P305+P351+P338 Biosynth W-203501
      P301+P310; P337+P313 Novochemy
      [NC-38566]
      R22 Novochemy
      [NC-38566]
      Warning Biosynth W-203501
      Warning Novochemy
      [NC-38566]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 367.5±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 151.3±14.4 °C
Index of Refraction: 1.566
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): -1.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 139.9±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) = 1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 331.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): 115.89 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.33E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000105 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): 4.211e+004
 log Kow used: 1.27 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.8754e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.32E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.571E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.27 (KowWin est)
 Log Kaw used: -10.023 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.293
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9812
 Biowin2 (Non-Linear Model) : 0.9855
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1594 (weeks )
 Biowin4 (Primary Survey Model) : 4.0873 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5934
 Biowin6 (MITI Non-Linear Model): 0.6485
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6545
 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): 0.014 Pa (0.000105 mm Hg)
 Log Koa (Koawin est ): 11.293
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000214 
 Octanol/air (Koa) model: 0.0482 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00768 
 Mackay model : 0.0169 
 Octanol/air (Koa) model: 0.794 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 38.5311 E-12 cm3/molecule-sec
 Half-Life = 0.278 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.331 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0123 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 29.41
 Log Koc: 1.469 

 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: 1.27 (estimated)

 Volatilization from Water:
 Henry LC: 2.32E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.406E+008 hours (1.419E+007 days)
 Half-Life from Model Lake : 3.716E+009 hours (1.548E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 1.92 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.83 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 5.07e-005 6.66 1000 
 Water 31.9 360 1000 
 Soil 68 720 1000 
 Sediment 0.0687 3.24e+003 0 
 Persistence Time: 629 hr




 

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