paroxypropione C9H10O2 structure – Flashcards
Flashcard maker : Kenneth McQuaid
Contents
| 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
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
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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