4-Methoxyphenylacetic acid C9H10O3 structure

C9H10O3 structure
Molecular Formula C9H10O3
Average mass 166.174 Da
Density 1.2±0.1 g/cm3
Boiling Point 306.0±17.0 °C at 760 mmHg
Flash Point 124.3±14.4 °C
Molar Refractivity 44.0±0.3 cm3
Polarizability 17.5±0.5 10-24cm3
Surface Tension 43.8±3.0 dyne/cm
Molar Volume 140.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-32497]
      Off white powder Novochemy
      [NC-30717]
      off-white powder Novochemy
      [NC-30717]
    • Safety:

      20/21/22 Novochemy
      [NC-32497]
      20/21/36/37/39 Novochemy
      [NC-30717]
      ,
      [NC-32497]
      22-37/38-41 Alfa Aesar A14399
      26-36/37/39 Alfa Aesar A14399
      36/37/38 Novochemy
      [NC-30717]
      Danger Alfa Aesar A14399
      Danger Biosynth W-108832
      GHS05; GHS07 Biosynth W-108832
      GHS07; GHS09 Novochemy
      [NC-30717]
      ,
      [NC-32497]
      H302; H315; H318; H335 Biosynth W-108832
      H318-H302-H335-H315 Alfa Aesar A14399
      H332; H403 Novochemy
      [NC-30717]
      ,
      [NC-32497]
      Harmful/Irritant/Corrosive SynQuest 2721-1-Y3, 62396
      IRRITANT Matrix Scientific 075531
      P261; P280; P305+P351+P338 Biosynth W-108832
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A14399
      P332+P313; P305+P351+P338 Novochemy
      [NC-30717]
      ,
      [NC-32497]
      R52/53 Novochemy
      [NC-30717]
      ,
      [NC-32497]
      Warning Novochemy
      [NC-30717]
      ,
      [NC-32497]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A14399
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 306.0±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 124.3±14.4 °C
Index of Refraction: 1.538
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.81
ACD/LogD (pH 7.4): -1.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 140.9±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) = 1.51
 Log Kow (Exper. database match) = 1.42
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 298.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): 87.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000535 (Modified Grain method)
 MP (exp database): 87 deg C
 BP (exp database): 138 @ 2 mm Hg deg C
 Subcooled liquid VP: 0.00211 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): 9753
 log Kow used: 1.42 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3688.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.62E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.199E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.42 (exp database)
 Log Kaw used: -6.970 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.390
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9277
 Biowin2 (Non-Linear Model) : 0.9840
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0636 (weeks )
 Biowin4 (Primary Survey Model) : 4.0021 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5717
 Biowin6 (MITI Non-Linear Model): 0.6367
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6178
 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): 0.281 Pa (0.00211 mm Hg)
 Log Koa (Koawin est ): 8.390
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.07E-005 
 Octanol/air (Koa) model: 6.03E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000385 
 Mackay model : 0.000852 
 Octanol/air (Koa) model: 0.0048 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 24.2280 E-12 cm3/molecule-sec
 Half-Life = 0.441 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.298 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000619 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 18.64
 Log Koc: 1.270 

 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: 1.42 (expkow database)

 Volatilization from Water:
 Henry LC: 2.62E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.881E+005 hours (1.2E+004 days)
 Half-Life from Model Lake : 3.143E+006 hours (1.309E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.95 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.86 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 0.053 10.6 1000 
 Water 30.5 360 1000 
 Soil 69.3 720 1000 
 Sediment 0.0698 3.24e+003 0 
 Persistence Time: 625 hr




 

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