paroxypropione C9H10O2 structure

Flashcard maker : Kenneth McQuaid

Molecular Formula C9H10O2
Average mass 150.174 Da
Density 1.1±0.1 g/cm3
Boiling Point 299.3±13.0 °C at 760 mmHg
Flash Point 126.2±12.4 °C
Molar Refractivity 42.8±0.3 cm3
Polarizability 17.0±0.5 10-24cm3
Surface Tension 42.6±3.0 dyne/cm
Molar Volume 135.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      147.5-148.5 °C SynQuest
      150 °C TCI H0299
      36-38 °C (Literature) Indofine
      [24-001]
      148-151 °C Alfa Aesar
      148-151 °C Merck Millipore 3491, 820692
      150 °C Jean-Claude Bradley Open Melting Point Dataset 5248
      148-151 °C Alfa Aesar A15314
      147.5-148.5 °C SynQuest 22756, 2620-1-34
      150-151 °C LabNetwork LN00175127
      36-38 °C (Literature) Indofine
      [24-001]
      ,
      [24-001]
    • Experimental LogP:

      1.956 Vitas-M STK397478
    • Experimental Flash Point:

      180 °C Alfa Aesar
      180 °F (82.2222 °C)
      Alfa Aesar A15314
      110 °C SynQuest 22756, 2620-1-34
      230 °C LabNetwork LN00175127
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      150 °C TCI
      150 °C TCI H0299
  • Miscellaneous
    • Appearance:

      white powder Novochemy
      [NC-29930]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-29930]
      26-37 Alfa Aesar A15314
      36/37/38 Alfa Aesar A15314
      36/37/38 Novochemy
      [NC-29930]
      GHS07 Biosynth W-104544
      GHS07; GHS09 Novochemy
      [NC-29930]
      H315; H319; H335 Biosynth W-104544
      H315-H319-H335 Alfa Aesar A15314
      H332; H403 Novochemy
      [NC-29930]
      IRRITANT Matrix Scientific 074948
      P261; P305+P351+P338 Biosynth W-104544
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15314
      P309+P311; P211; P242 Novochemy
      [NC-29930]
      R52/53 Novochemy
      [NC-29930]
      Warning Alfa Aesar A15314
      Warning Biosynth W-104544
      Warning Novochemy
      [NC-29930]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15314
      Xi Abblis Chemicals AB1001913
    • Target Organs:

      Others TargetMol T0021
    • Bio Activity:

      Others TargetMol T0021
  • Gas Chromatography
    • Retention Index (Kovats):

      1349 (estimated with error: 89) NIST Spectra mainlib_133556, replib_286862, replib_231983

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

Density: 1.1±0.1 g/cm3
Boiling Point: 299.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 126.2±12.4 °C
Index of Refraction: 1.542
Molar Refractivity: 42.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.03
ACD/KOC (pH 5.5): 286.67
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.41
ACD/KOC (pH 7.4): 277.32
Polar Surface Area: 37 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 135.9±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) = 1.68
 Log Kow (Exper. database match) = 2.03
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 264.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): 62.39 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000277 (Modified Grain method)
 MP (exp database): 149 deg C
 Subcooled liquid VP: 0.00506 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): 5317
 log Kow used: 2.03 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 345 mg/L (15 deg C)
 Exper. Ref: MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 63437 mg/L
 Wat Sol (Exper. database match) = 345.00
 Exper. Ref: MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.36E-009 atm-m3/mole
 Group Method: 1.90E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.029E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.03 (exp database)
 Log Kaw used: -7.255 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.285
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7987
 Biowin2 (Non-Linear Model) : 0.7911
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9012 (weeks )
 Biowin4 (Primary Survey Model) : 3.6485 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5300
 Biowin6 (MITI Non-Linear Model): 0.6086
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0896
 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): 0.675 Pa (0.00506 mm Hg)
 Log Koa (Koawin est ): 9.285
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.45E-006 
 Octanol/air (Koa) model: 0.000473 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000161 
 Mackay model : 0.000356 
 Octanol/air (Koa) model: 0.0365 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 31.7518 E-12 cm3/molecule-sec
 Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.042 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000258 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 144.6
 Log Koc: 2.160 

 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 = 0.023 (BCF = 1.055)
 log Kow used: 2.03 (expkow database)

 Volatilization from Water:
 Henry LC: 1.9E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.776E+005 hours (1.573E+004 days)
 Half-Life from Model Lake : 4.12E+006 hours (1.717E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 2.27 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.18 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 0.0348 8.09 1000 
 Water 22.8 360 1000 
 Soil 77 720 1000 
 Sediment 0.0833 3.24e+003 0 
 Persistence Time: 693 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.68
 Log Kow (Exper. database match) = 2.03
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 264.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): 62.39 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000277 (Modified Grain method)
 MP (exp database): 149 deg C
 Subcooled liquid VP: 0.00506 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): 5317
 log Kow used: 2.03 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 345 mg/L (15 deg C)
 Exper. Ref: MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 63437 mg/L
 Wat Sol (Exper. database match) = 345.00
 Exper. Ref: MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.36E-009 atm-m3/mole
 Group Method: 1.90E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.029E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.03 (exp database)
 Log Kaw used: -7.255 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.285
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7987
 Biowin2 (Non-Linear Model) : 0.7911
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9012 (weeks )
 Biowin4 (Primary Survey Model) : 3.6485 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5300
 Biowin6 (MITI Non-Linear Model): 0.6086
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0896
 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): 0.675 Pa (0.00506 mm Hg)
 Log Koa (Koawin est ): 9.285
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.45E-006 
 Octanol/air (Koa) model: 0.000473 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000161 
 Mackay model : 0.000356 
 Octanol/air (Koa) model: 0.0365 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 31.7518 E-12 cm3/molecule-sec
 Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.042 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000258 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 144.6
 Log Koc: 2.160 

 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 = 0.023 (BCF = 1.055)
 log Kow used: 2.03 (expkow database)

 Volatilization from Water:
 Henry LC: 1.9E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.776E+005 hours (1.573E+004 days)
 Half-Life from Model Lake : 4.12E+006 hours (1.717E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 2.27 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.18 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 0.0348 8.09 1000 
 Water 22.8 360 1000 
 Soil 77 720 1000 
 Sediment 0.0833 3.24e+003 0 
 Persistence Time: 693 hr




 

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