3-Hydroxyphenylacetic acid C8H8O3 structure

Flashcard maker : Lily Taylor

C8H8O3 structure
Molecular Formula C8H8O3
Average mass 152.147 Da
Density 1.3±0.1 g/cm3
Boiling Point 349.0±17.0 °C at 760 mmHg
Flash Point 179.1±17.4 °C
Molar Refractivity 39.2±0.3 cm3
Polarizability 15.6±0.5 10-24cm3
Surface Tension 59.8±3.0 dyne/cm
Molar Volume 115.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      130 °C TCI H0356
      128-132 °C Alfa Aesar
      128-132 °C Manchester Organics A16414
      129-133 °C Merck Millipore 2526, 814577
      132 °C Jean-Claude Bradley Open Melting Point Dataset 19156
      130 °C Jean-Claude Bradley Open Melting Point Dataset 4018
      128-132 °C Matrix Scientific
      128-132 °C Alfa Aesar B23563
      128-132 °C Matrix Scientific 024742
      130-132 °C SynQuest 68029, 2729-1-X7
      130-134 °C Oakwood
      [079029]
      129-131 °C LabNetwork LN00008907
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      130 °C TCI
      130 °C TCI H0356
  • Miscellaneous
    • Appearance:

      White powder Novochemy
      [NC-30188]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-30188]
      26-37 Alfa Aesar B23563
      36/37/38 Alfa Aesar B23563
      36/37/38 Novochemy
      [NC-30188]
      GHS07 Biosynth W-105043
      GHS07; GHS09 Novochemy
      [NC-30188]
      H315; H319; H335 Biosynth W-105043
      H315-H319-H335 Alfa Aesar B23563
      H332; H403 Novochemy
      [NC-30188]
      IRRITANT Matrix Scientific 024742
      Irritant SynQuest 2729-1-X7, 68029
      Irritant/Store under Argon SynQuest 2729-1-X7
      P261; P305+P351+P338 Biosynth W-105043
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B23563
      P309+P311; P211; P242 Novochemy
      [NC-30188]
      R52/53 Novochemy
      [NC-30188]
      Warning Alfa Aesar B23563
      Warning Biosynth W-105043
      Warning Novochemy
      [NC-30188]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B23563
  • Gas Chromatography
    • Retention Index (Kovats):

      1470 (estimated with error: 89) NIST Spectra mainlib_228354, replib_4892, replib_35538

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

Density: 1.3±0.1 g/cm3
Boiling Point: 349.0±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 179.1±17.4 °C
Index of Refraction: 1.596
Molar Refractivity: 39.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.43
ACD/LogD (pH 7.4): -2.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 115.3±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) = 0.95
 Log Kow (Exper. database match) = 0.85
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 312.39 (Adapted Stein & Brown method)
 Melting Pt (deg C): 102.93 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.7E-005 (Modified Grain method)
 MP (exp database): 132 deg C
 BP (exp database): 190 @ 11 mm Hg deg C
 Subcooled liquid VP: 0.00032 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): 1.317e+005
 log Kow used: 0.85 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.0403e+005 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.60E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.104E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.85 (exp database)
 Log Kaw used: -9.726 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.576
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9183
 Biowin2 (Non-Linear Model) : 0.9515
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2091 (weeks )
 Biowin4 (Primary Survey Model) : 3.9850 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4821
 Biowin6 (MITI Non-Linear Model): 0.5280
 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): 0.0427 Pa (0.00032 mm Hg)
 Log Koa (Koawin est ): 10.576
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.03E-005 
 Octanol/air (Koa) model: 0.00925 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00253 
 Mackay model : 0.00559 
 Octanol/air (Koa) model: 0.425 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 56.6395 E-12 cm3/molecule-sec
 Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.266 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.00406 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 42.41
 Log Koc: 1.627 

 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: 0.85 (expkow database)

 Volatilization from Water:
 Henry LC: 4.6E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.57E+008 hours (6.542E+006 days)
 Half-Life from Model Lake : 1.713E+009 hours (7.136E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 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 0.000105 4.53 1000 
 Water 35.7 360 1000 
 Soil 64.2 720 1000 
 Sediment 0.0697 3.24e+003 0 
 Persistence Time: 601 hr




 

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