6-Hydroxybenzofuran-3-one C8H6O3 structure – Flashcards
Flashcard maker : Kenneth Wheeler
Contents
| Molecular Formula | C8H6O3 |
| Average mass | 150.131 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 369.3±42.0 °C at 760 mmHg |
| Flash Point | 162.6±21.4 °C |
| Molar Refractivity | 37.4±0.3 cm3 |
| Polarizability | 14.8±0.5 10-24cm3 |
| Surface Tension | 62.0±3.0 dyne/cm |
| Molar Volume | 104.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.4±0.1 g/cm3 |
| Boiling Point: | 369.3±42.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 64.0±3.0 kJ/mol |
| Flash Point: | 162.6±21.4 °C |
| Index of Refraction: | 1.635 |
| Molar Refractivity: | 37.4±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.38 |
| ACD/LogD (pH 5.5): | 1.47 |
| ACD/BCF (pH 5.5): | 7.72 |
| ACD/KOC (pH 5.5): | 150.00 |
| ACD/LogD (pH 7.4): | 1.27 |
| ACD/BCF (pH 7.4): | 4.88 |
| ACD/KOC (pH 7.4): | 94.90 |
| Polar Surface Area: | 47 Å2 |
| Polarizability: | 14.8±0.5 10-24cm3 |
| Surface Tension: | 62.0±3.0 dyne/cm |
| Molar Volume: | 104.5±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) = 0.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 289.69 (Adapted Stein & Brown method) Melting Pt (deg C): 85.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000313 (Modified Grain method) Subcooled liquid VP: 0.00118 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): 7.703e+004 log Kow used: 0.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1065e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-010 atm-m3/mole Group Method: 1.58E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.027E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.67 (KowWin est) Log Kaw used: -8.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.906 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9306 Biowin2 (Non-Linear Model) : 0.9729 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8432 (weeks ) Biowin4 (Primary Survey Model) : 3.7257 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6871 Biowin6 (MITI Non-Linear Model): 0.8074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2966 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): 0.157 Pa (0.00118 mm Hg) Log Koa (Koawin est ): 8.906 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E-005 Octanol/air (Koa) model: 0.000198 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000688 Mackay model : 0.00152 Octanol/air (Koa) model: 0.0156 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.8748 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.633 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00111 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.3 Log Koc: 1.535 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: 0.67 (estimated) Volatilization from Water: Henry LC: 1.42E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.052E+006 hours (2.105E+005 days) Half-Life from Model Lake : 5.511E+007 hours (2.296E+006 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0032 1.27 1000 Water 36.9 360 1000 Soil 63.1 720 1000 Sediment 0.0704 3.24e+003 0 Persistence Time: 587 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 289.69 (Adapted Stein & Brown method) Melting Pt (deg C): 85.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000313 (Modified Grain method) Subcooled liquid VP: 0.00118 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): 7.703e+004 log Kow used: 0.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1065e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-010 atm-m3/mole Group Method: 1.58E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.027E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.67 (KowWin est) Log Kaw used: -8.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.906 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9306 Biowin2 (Non-Linear Model) : 0.9729 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8432 (weeks ) Biowin4 (Primary Survey Model) : 3.7257 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6871 Biowin6 (MITI Non-Linear Model): 0.8074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2966 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): 0.157 Pa (0.00118 mm Hg) Log Koa (Koawin est ): 8.906 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E-005 Octanol/air (Koa) model: 0.000198 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000688 Mackay model : 0.00152 Octanol/air (Koa) model: 0.0156 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.8748 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.633 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00111 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.3 Log Koc: 1.535 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: 0.67 (estimated) Volatilization from Water: Henry LC: 1.42E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.052E+006 hours (2.105E+005 days) Half-Life from Model Lake : 5.511E+007 hours (2.296E+006 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0032 1.27 1000 Water 36.9 360 1000 Soil 63.1 720 1000 Sediment 0.0704 3.24e+003 0 Persistence Time: 587 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 289.69 (Adapted Stein & Brown method) Melting Pt (deg C): 85.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000313 (Modified Grain method) Subcooled liquid VP: 0.00118 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): 7.703e+004 log Kow used: 0.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1065e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-010 atm-m3/mole Group Method: 1.58E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.027E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.67 (KowWin est) Log Kaw used: -8.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.906 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9306 Biowin2 (Non-Linear Model) : 0.9729 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8432 (weeks ) Biowin4 (Primary Survey Model) : 3.7257 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6871 Biowin6 (MITI Non-Linear Model): 0.8074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2966 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): 0.157 Pa (0.00118 mm Hg) Log Koa (Koawin est ): 8.906 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E-005 Octanol/air (Koa) model: 0.000198 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000688 Mackay model : 0.00152 Octanol/air (Koa) model: 0.0156 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.8748 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.633 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00111 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.3 Log Koc: 1.535 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: 0.67 (estimated) Volatilization from Water: Henry LC: 1.42E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.052E+006 hours (2.105E+005 days) Half-Life from Model Lake : 5.511E+007 hours (2.296E+006 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0032 1.27 1000 Water 36.9 360 1000 Soil 63.1 720 1000 Sediment 0.0704 3.24e+003 0 Persistence Time: 587 hr
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