trans-Anethole C10H12O structure – Flashcards
Flashcard maker : Anthony Richie
Contents
| Molecular Formula | C10H12O |
| Average mass | 148.202 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 237.5±9.0 °C at 760 mmHg |
| Flash Point | 90.6±0.0 °C |
| Molar Refractivity | 48.8±0.3 cm3 |
| Polarizability | 19.4±0.5 10-24cm3 |
| Surface Tension | 31.9±3.0 dyne/cm |
| Molar Volume | 154.4±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 237.5±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 45.5±3.0 kJ/mol |
| Flash Point: | 90.6±0.0 °C |
| Index of Refraction: | 1.545 |
| Molar Refractivity: | 48.8±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.17 |
| ACD/LogD (pH 5.5): | 3.08 |
| ACD/BCF (pH 5.5): | 130.06 |
| ACD/KOC (pH 5.5): | 1134.78 |
| ACD/LogD (pH 7.4): | 3.08 |
| ACD/BCF (pH 7.4): | 130.06 |
| ACD/KOC (pH 7.4): | 1134.78 |
| Polar Surface Area: | 9 Å2 |
| Polarizability: | 19.4±0.5 10-24cm3 |
| Surface Tension: | 31.9±3.0 dyne/cm |
| Molar Volume: | 154.4±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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 217.31 (Adapted Stein & Brown method) Melting Pt (deg C): -0.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0634 (Mean VP of Antoine & Grain methods) MP (exp database): 21.35 deg C BP (exp database): 234 deg C VP (exp database): 7.05E-02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 98.68 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 111 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.519 mg/L Wat Sol (Exper. database match) = 111.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-004 atm-m3/mole Group Method: 2.23E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.253E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -1.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.370 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8089 Biowin2 (Non-Linear Model) : 0.9590 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8135 (weeks ) Biowin4 (Primary Survey Model) : 3.7110 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5125 Biowin6 (MITI Non-Linear Model): 0.5365 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3262 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): 9.4 Pa (0.0705 mm Hg) Log Koa (Koawin est ): 5.370 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.19E-007 Octanol/air (Koa) model: 5.75E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.15E-005 Mackay model : 2.55E-005 Octanol/air (Koa) model: 4.6E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.5828 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 85.1828 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.654 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.507 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1.85E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 679.8 Log Koc: 2.832 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 = 1.909 (BCF = 81.11) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 0.00223 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.562 hours Half-Life from Model Lake : 119.1 hours (4.963 days) Removal In Wastewater Treatment: Total removal: 51.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 8.25 percent Total to Air: 43.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.462 1.82 1000 Water 20.5 360 1000 Soil 78.3 720 1000 Sediment 0.729 3.24e+003 0 Persistence Time: 316 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 217.31 (Adapted Stein & Brown method) Melting Pt (deg C): -0.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0634 (Mean VP of Antoine & Grain methods) MP (exp database): 21.35 deg C BP (exp database): 234 deg C VP (exp database): 7.05E-02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 98.68 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 111 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.519 mg/L Wat Sol (Exper. database match) = 111.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-004 atm-m3/mole Group Method: 2.23E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.253E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -1.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.370 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8089 Biowin2 (Non-Linear Model) : 0.9590 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8135 (weeks ) Biowin4 (Primary Survey Model) : 3.7110 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5125 Biowin6 (MITI Non-Linear Model): 0.5365 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3262 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): 9.4 Pa (0.0705 mm Hg) Log Koa (Koawin est ): 5.370 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.19E-007 Octanol/air (Koa) model: 5.75E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.15E-005 Mackay model : 2.55E-005 Octanol/air (Koa) model: 4.6E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.5828 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 85.1828 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.654 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.507 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1.85E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 679.8 Log Koc: 2.832 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 = 1.909 (BCF = 81.11) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 0.00223 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.562 hours Half-Life from Model Lake : 119.1 hours (4.963 days) Removal In Wastewater Treatment: Total removal: 51.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 8.25 percent Total to Air: 43.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.462 1.82 1000 Water 20.5 360 1000 Soil 78.3 720 1000 Sediment 0.729 3.24e+003 0 Persistence Time: 316 hr
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