Uvitic acid C9H8O4 structure

Flashcard maker : Claire Scott

Molecular Formula C9H8O4
Average mass 180.157 Da
Density 1.4±0.1 g/cm3
Boiling Point 408.7±33.0 °C at 760 mmHg
Flash Point 215.1±21.9 °C
Molar Refractivity 44.9±0.3 cm3
Polarizability 17.8±0.5 10-24cm3
Surface Tension 63.5±3.0 dyne/cm
Molar Volume 130.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      299-303 °C SynQuest
      298 °C TCI M1903
      298-300 °C Alfa Aesar B25496
      299 °C Jean-Claude Bradley Open Melting Point Dataset 5988
      296-300 °C Matrix Scientific
      296-300 °C Alfa Aesar B25496
      296-300 °C Matrix Scientific 076143
      299-303 °C SynQuest 59314, 2721-1-X1
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      298 °C TCI
      298 °C TCI M1903
  • Miscellaneous
    • Appearance:

      Yellow powder Novochemy
      [NC-30765]
    • Safety:

      20/21/22 Novochemy
      [NC-30765]
      20/21/36/37/39 Novochemy
      [NC-30765]
      26-37 Alfa Aesar B25496
      36/37/38 Alfa Aesar B25496
      GHS07; GHS09 Novochemy
      [NC-30765]
      H315-H319-H335 Alfa Aesar B25496
      H332; H403 Novochemy
      [NC-30765]
      IRRITANT Matrix Scientific 076143
      Irritant SynQuest 2721-1-X1, 59314
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B25496
      P309+P311; P211; P242 Novochemy
      [NC-30765]
      R52/53 Novochemy
      [NC-30765]
      Warning Alfa Aesar B25496
      Warning Novochemy
      [NC-30765]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B25496
  • Gas Chromatography
    • Retention Index (Kovats):

      1733 (estimated with error: 51) NIST Spectra mainlib_7467

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

Density: 1.4±0.1 g/cm3
Boiling Point: 408.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 215.1±21.9 °C
Index of Refraction: 1.603
Molar Refractivity: 44.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): -0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 130.8±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) = 2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 362.97 (Adapted Stein & Brown method)
 Melting Pt (deg C): 136.76 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.86E-006 (Modified Grain method)
 Subcooled liquid VP: 6.49E-005 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): 593.3
 log Kow used: 2.30 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 32.382 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 : 2.41E-012 atm-m3/mole
 Group Method: 4.15E-013 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.942E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.30 (KowWin est)
 Log Kaw used: -10.006 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.306
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0702
 Biowin2 (Non-Linear Model) : 0.9972
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9019 (weeks )
 Biowin4 (Primary Survey Model) : 3.5348 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9962
 Biowin6 (MITI Non-Linear Model): 0.9470
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7092
 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): 0.00865 Pa (6.49E-005 mm Hg)
 Log Koa (Koawin est ): 12.306
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000347 
 Octanol/air (Koa) model: 0.497 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0124 
 Mackay model : 0.027 
 Octanol/air (Koa) model: 0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.5548 E-12 cm3/molecule-sec
 Half-Life = 6.879 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 82.550 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0197 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 115.9
 Log Koc: 2.064 

 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: 2.30 (estimated)

 Volatilization from Water:
 Henry LC: 4.15E-013 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.894E+009 hours (7.89E+007 days)
 Half-Life from Model Lake : 2.066E+010 hours (8.607E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 2.64 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.54 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 7.78e-006 165 1000 
 Water 20 360 1000 
 Soil 79.9 720 1000 
 Sediment 0.103 3.24e+003 0 
 Persistence Time: 739 hr




 

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