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Home Page Flashcards Dioxoiron FeO2 structure - Flashcards

Dioxoiron FeO2 structure – Flashcards

Flashcard maker : Jacob Herring

FeO2 structure
Molecular Formula FeO2
Average mass 87.844 Da
Density
Boiling Point
Flash Point
Molar Refractivity
Polarizability
Surface Tension
Molar Volume
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 34 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™ 

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 564.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): 242.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.45E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -72 deg C
 BP (exp database): -10 deg C
 VP (exp database): 3.00E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.124e+004
 log Kow used: 1.23 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.07e+005 mg/L (21 deg C)
 Exper. Ref: VENABLE,CS & FUWA,T (1922)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.5593e+005 mg/L
 Wat Sol (Exper. database match) = 107000.00
 Exper. Ref: VENABLE,CS & FUWA,T (1922)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : Incomplete
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.815E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7057
 Biowin2 (Non-Linear Model) : 0.8534
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0050 (weeks )
 Biowin4 (Primary Survey Model) : 3.7210 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4508
 Biowin6 (MITI Non-Linear Model): 0.4974
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 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): 4E+005 Pa (3E+003 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.5E-012 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.71E-010 
 Mackay model : 6E-010 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
 Half-Life = -------
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.35E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 23.74
 Log Koc: 1.376 

 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 = 0.246 (BCF = 1.763)
 log Kow used: 1.23 (estimated)

 Volatilization from Water:
 Henry LC: 0.00781 atm-m3/mole (calculated from VP/WS)
 Half-Life from Model River: 1.027 hours
 Half-Life from Model Lake : 89.79 hours (3.741 days)

 Removal In Wastewater Treatment:
 Total removal: 90.75 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.43 percent
 Total to Air: 90.29 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 56 1e+005 1000 
 Water 42.5 360 1000 
 Soil 1.49 720 1000 
 Sediment 0.0902 3.24e+003 0 
 Persistence Time: 146 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 564.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): 242.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.45E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -72 deg C
 BP (exp database): -10 deg C
 VP (exp database): 3.00E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.124e+004
 log Kow used: 1.23 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.07e+005 mg/L (21 deg C)
 Exper. Ref: VENABLE,CS & FUWA,T (1922)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.5593e+005 mg/L
 Wat Sol (Exper. database match) = 107000.00
 Exper. Ref: VENABLE,CS & FUWA,T (1922)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : Incomplete
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.815E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7057
 Biowin2 (Non-Linear Model) : 0.8534
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0050 (weeks )
 Biowin4 (Primary Survey Model) : 3.7210 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4508
 Biowin6 (MITI Non-Linear Model): 0.4974
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 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): 4E+005 Pa (3E+003 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.5E-012 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.71E-010 
 Mackay model : 6E-010 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
 Half-Life = -------
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.35E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 23.74
 Log Koc: 1.376 

 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 = 0.246 (BCF = 1.763)
 log Kow used: 1.23 (estimated)

 Volatilization from Water:
 Henry LC: 0.00781 atm-m3/mole (calculated from VP/WS)
 Half-Life from Model River: 1.027 hours
 Half-Life from Model Lake : 89.79 hours (3.741 days)

 Removal In Wastewater Treatment:
 Total removal: 90.75 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.43 percent
 Total to Air: 90.29 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 56 1e+005 1000 
 Water 42.5 360 1000 
 Soil 1.49 720 1000 
 Sediment 0.0902 3.24e+003 0 
 Persistence Time: 146 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 564.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): 242.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.45E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -72 deg C
 BP (exp database): -10 deg C
 VP (exp database): 3.00E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.124e+004
 log Kow used: 1.23 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.07e+005 mg/L (21 deg C)
 Exper. Ref: VENABLE,CS & FUWA,T (1922)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.5593e+005 mg/L
 Wat Sol (Exper. database match) = 107000.00
 Exper. Ref: VENABLE,CS & FUWA,T (1922)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : Incomplete
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.815E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7057
 Biowin2 (Non-Linear Model) : 0.8534
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0050 (weeks )
 Biowin4 (Primary Survey Model) : 3.7210 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4508
 Biowin6 (MITI Non-Linear Model): 0.4974
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 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): 4E+005 Pa (3E+003 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.5E-012 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.71E-010 
 Mackay model : 6E-010 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
 Half-Life = -------
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.35E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 23.74
 Log Koc: 1.376 

 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 = 0.246 (BCF = 1.763)
 log Kow used: 1.23 (estimated)

 Volatilization from Water:
 Henry LC: 0.00781 atm-m3/mole (calculated from VP/WS)
 Half-Life from Model River: 1.027 hours
 Half-Life from Model Lake : 89.79 hours (3.741 days)

 Removal In Wastewater Treatment:
 Total removal: 90.75 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.43 percent
 Total to Air: 90.29 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 56 1e+005 1000 
 Water 42.5 360 1000 
 Soil 1.49 720 1000 
 Sediment 0.0902 3.24e+003 0 
 Persistence Time: 146 hr

Click to predict properties on the Chemicalize site

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