5-Methoxysalicylic Acid C8H8O4 structure

C8H8O4 structure
Molecular Formula C8H8O4
Average mass 168.147 Da
Density 1.4±0.1 g/cm3
Boiling Point 347.0±27.0 °C at 760 mmHg
Flash Point 146.5±17.2 °C
Molar Refractivity 41.7±0.3 cm3
Polarizability 16.5±0.5 10-24cm3
Surface Tension 56.5±3.0 dyne/cm
Molar Volume 124.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-19888]
      ,
      [NC-42103]
    • Safety:

      20/21/22 Novochemy
      [NC-19888]
      ,
      [NC-42103]
      20/21/36/37/39 Novochemy
      [NC-19888]
      ,
      [NC-42103]
      26-37 Alfa Aesar L16270
      36/37/38 Alfa Aesar L16270
      GHS07 Biosynth W-107199
      GHS07; GHS09 Novochemy
      [NC-19888]
      ,
      [NC-42103]
      H315; H319; H335 Biosynth W-107199
      H315-H319-H335 Alfa Aesar L16270
      H332; H403 Novochemy
      [NC-19888]
      ,
      [NC-42103]
      IRRITANT Alfa Aesar L16270
      Irritant/Store under Argon SynQuest 2629-1-57
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-19888]
      ,
      [NC-42103]
      P261; P305+P351+P338 Biosynth W-107199
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L16270
      R52/53 Novochemy
      [NC-19888]
      Warning Alfa Aesar L16270
      Warning Biosynth W-107199
      Warning Novochemy
      [NC-19888]
      ,
      [NC-42103]
      Xn Novochemy
      [NC-42103]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 347.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 146.5±17.2 °C
Index of Refraction: 1.586
Molar Refractivity: 41.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 124.4±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) = 2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 326.33 (Adapted Stein & Brown method)
 Melting Pt (deg C): 117.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.71E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000142 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): 2463
 log Kow used: 2.33 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2081.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.40E-010 atm-m3/mole
 Group Method: 4.55E-012 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.536E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.33 (KowWin est)
 Log Kaw used: -7.464 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.794
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0921
 Biowin2 (Non-Linear Model) : 0.9980
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9137 (weeks )
 Biowin4 (Primary Survey Model) : 3.7297 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8734
 Biowin6 (MITI Non-Linear Model): 0.9095
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9945
 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): 0.0189 Pa (0.000142 mm Hg)
 Log Koa (Koawin est ): 9.794
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000158 
 Octanol/air (Koa) model: 0.00153 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00569 
 Mackay model : 0.0125 
 Octanol/air (Koa) model: 0.109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.1639 E-12 cm3/molecule-sec
 Half-Life = 0.879 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.552 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0091 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 17.05
 Log Koc: 1.232 

 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: 2.33 (estimated)

 Volatilization from Water:
 Henry LC: 8.4E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 9.038E+005 hours (3.766E+004 days)
 Half-Life from Model Lake : 9.86E+006 hours (4.108E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 2.69 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.60 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 0.0154 21.1 1000 
 Water 19.8 360 1000 
 Soil 80 720 1000 
 Sediment 0.107 3.24e+003 0 
 Persistence Time: 737 hr




 

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