2′,5′-Dihydroxyacetophenone C8H8O3 structure

C8H8O3 structure
Molecular Formula C8H8O3
Average mass 152.147 Da
Density 1.3±0.1 g/cm3
Boiling Point 329.2±27.0 °C at 760 mmHg
Flash Point 167.1±20.2 °C
Molar Refractivity 40.0±0.3 cm3
Polarizability 15.9±0.5 10-24cm3
Surface Tension 56.1±3.0 dyne/cm
Molar Volume 117.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow Powder Novochemy
      [NC-13149]
    • Safety:

      20/21/22 Novochemy
      [NC-13149]
      20/21/36/37/39 Novochemy
      [NC-13149]
      26-37 Alfa Aesar A12185
      36/37/38 Alfa Aesar A12185
      GHS07 Biosynth Q-200196
      GHS07; GHS09 Novochemy
      [NC-13149]
      H315; H319; H335 Biosynth Q-200196
      H315-H319-H335 Alfa Aesar A12185
      H332; H403 Novochemy
      [NC-13149]
      IRRITANT Matrix Scientific 075858
      Irritant SynQuest 2620-1-X3, 64620
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200196
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12185
      P309+P311; P211; P242 Novochemy
      [NC-13149]
      R22 Novochemy
      [NC-13149]
      Warning Alfa Aesar A12185
      Warning Biosynth Q-200196
      Warning Novochemy
      [NC-13149]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12185
  • Gas Chromatography
    • Retention Index (Kovats):

      1470 (estimated with error: 89) NIST Spectra mainlib_235121, replib_70328, replib_289208
    • Retention Index (Normal Alkane):

      2162 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; End time: 90 min; CAS no: 490788; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fujioka, K.; Shibamoto, T., Quantitation of volatiles and nonvolatile acids in an extract from coffee beverages: correlation with antioxidant activity, J. Agric. Food Chem., 54, 2006, 6054-6058.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 329.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 167.1±20.2 °C
Index of Refraction: 1.595
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.49
ACD/KOC (pH 5.5): 174.21
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.45
ACD/KOC (pH 7.4): 173.57
Polar Surface Area: 58 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 117.8±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) = 1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 295.81 (Adapted Stein & Brown method)
 Melting Pt (deg C): 95.94 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.58E-005 (Modified Grain method)
 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): 1.507e+004
 log Kow used: 1.49 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Phenols
 Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.34E-010 atm-m3/mole
 Group Method: 1.65E-013 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.741E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.49 (KowWin est)
 Log Kaw used: -8.261 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.751
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9136
 Biowin2 (Non-Linear Model) : 0.9014
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9532 (weeks )
 Biowin4 (Primary Survey Model) : 3.6854 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5307
 Biowin6 (MITI Non-Linear Model): 0.5801
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2398
 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): 0.0427 Pa (0.00032 mm Hg)
 Log Koa (Koawin est ): 9.751
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.03E-005 
 Octanol/air (Koa) model: 0.00138 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00253 
 Mackay model : 0.00559 
 Octanol/air (Koa) model: 0.0997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 21.2971 E-12 cm3/molecule-sec
 Half-Life = 0.502 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.027 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 : 123.7
 Log Koc: 2.092 

 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 = -0.393 (BCF = 0.405)
 log Kow used: 1.49 (estimated)

 Volatilization from Water:
 Henry LC: 1.34E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.389E+006 hours (2.246E+005 days)
 Half-Life from Model Lake : 5.879E+007 hours (2.45E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 1.97 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.88 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 0.00281 12.1 1000 
 Water 29.3 360 1000 
 Soil 70.7 720 1000 
 Sediment 0.0692 3.24e+003 0 
 Persistence Time: 650 hr




 

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