o-Acetyl-p-cresol C9H10O2 structure – Flashcards
Flashcard maker : Ben Stevenson
Contents
| Molecular Formula | C9H10O2 |
| Average mass | 150.174 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 243.4±20.0 °C at 760 mmHg |
| Flash Point | 99.8±14.4 °C |
| Molar Refractivity | 43.0±0.3 cm3 |
| Polarizability | 17.0±0.5 10-24cm3 |
| Surface Tension | 41.9±3.0 dyne/cm |
| Molar Volume | 135.7±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: | 243.4±20.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 50.0±3.0 kJ/mol |
| Flash Point: | 99.8±14.4 °C |
| Index of Refraction: | 1.546 |
| Molar Refractivity: | 43.0±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.42 |
| ACD/LogD (pH 5.5): | 2.31 |
| ACD/BCF (pH 5.5): | 33.34 |
| ACD/KOC (pH 5.5): | 428.32 |
| ACD/LogD (pH 7.4): | 2.31 |
| ACD/BCF (pH 7.4): | 33.31 |
| ACD/KOC (pH 7.4): | 427.96 |
| Polar Surface Area: | 37 Å2 |
| Polarizability: | 17.0±0.5 10-24cm3 |
| Surface Tension: | 41.9±3.0 dyne/cm |
| Molar Volume: | 135.7±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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 264.08 (Adapted Stein & Brown method) Melting Pt (deg C): 66.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0589 (Modified Grain method) MP (exp database): 50 deg C BP (exp database): 210 deg C Subcooled liquid VP: 0.0999 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): 2038 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65163 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-006 atm-m3/mole Group Method: 1.44E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.711E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -4.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.756 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8534 Biowin2 (Non-Linear Model) : 0.8709 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8263 (weeks ) Biowin4 (Primary Survey Model) : 3.5800 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5139 Biowin6 (MITI Non-Linear Model): 0.5496 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2127 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): 13.3 Pa (0.0999 mm Hg) Log Koa (Koawin est ): 6.756 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25E-007 Octanol/air (Koa) model: 1.4E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.14E-006 Mackay model : 1.8E-005 Octanol/air (Koa) model: 0.000112 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.6206 E-12 cm3/molecule-sec Half-Life = 0.284 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.412 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 123.7 Log Koc: 2.092 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 = 0.399 (BCF = 2.504) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 1.42E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 506.5 hours (21.11 days) Half-Life from Model Lake : 5629 hours (234.5 days) Removal In Wastewater Treatment: Total removal: 3.23 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.665 6.82 1000 Water 27.1 360 1000 Soil 72 720 1000 Sediment 0.195 3.24e+003 0 Persistence Time: 449 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 264.08 (Adapted Stein & Brown method) Melting Pt (deg C): 66.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0589 (Modified Grain method) MP (exp database): 50 deg C BP (exp database): 210 deg C Subcooled liquid VP: 0.0999 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): 2038 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65163 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-006 atm-m3/mole Group Method: 1.44E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.711E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -4.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.756 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8534 Biowin2 (Non-Linear Model) : 0.8709 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8263 (weeks ) Biowin4 (Primary Survey Model) : 3.5800 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5139 Biowin6 (MITI Non-Linear Model): 0.5496 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2127 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): 13.3 Pa (0.0999 mm Hg) Log Koa (Koawin est ): 6.756 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25E-007 Octanol/air (Koa) model: 1.4E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.14E-006 Mackay model : 1.8E-005 Octanol/air (Koa) model: 0.000112 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.6206 E-12 cm3/molecule-sec Half-Life = 0.284 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.412 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 123.7 Log Koc: 2.092 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 = 0.399 (BCF = 2.504) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 1.42E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 506.5 hours (21.11 days) Half-Life from Model Lake : 5629 hours (234.5 days) Removal In Wastewater Treatment: Total removal: 3.23 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.665 6.82 1000 Water 27.1 360 1000 Soil 72 720 1000 Sediment 0.195 3.24e+003 0 Persistence Time: 449 hr
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