Styrene oxide C8H8O structure – Flashcards
Flashcard maker : Clarence Louder
Contents
| Molecular Formula | C8H8O |
| Average mass | 120.148 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 193.9±9.0 °C at 760 mmHg |
| Flash Point | 79.4±0.0 °C |
| Molar Refractivity | 35.3±0.3 cm3 |
| Polarizability | 14.0±0.5 10-24cm3 |
| Surface Tension | 43.2±3.0 dyne/cm |
| Molar Volume | 108.5±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 193.9±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.6±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 41.3±3.0 kJ/mol |
| Flash Point: | 79.4±0.0 °C |
| Index of Refraction: | 1.564 |
| Molar Refractivity: | 35.3±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.61 |
| ACD/LogD (pH 5.5): | 1.67 |
| ACD/BCF (pH 5.5): | 10.96 |
| ACD/KOC (pH 5.5): | 193.16 |
| ACD/LogD (pH 7.4): | 1.67 |
| ACD/BCF (pH 7.4): | 10.96 |
| ACD/KOC (pH 7.4): | 193.16 |
| Polar Surface Area: | 13 Å2 |
| Polarizability: | 14.0±0.5 10-24cm3 |
| Surface Tension: | 43.2±3.0 dyne/cm |
| Molar Volume: | 108.5±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) = 1.59 Log Kow (Exper. database match) = 1.61 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 179.24 (Adapted Stein & Brown method) Melting Pt (deg C): -15.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.484 (Mean VP of Antoine & Grain methods) MP (exp database): -35.6 deg C BP (exp database): 194.1 deg C VP (exp database): 3.00E-01 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4228 log Kow used: 1.61 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 3000 mg/L (20 deg C) Exper. Ref: LAPKIN,M (1965) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3349 mg/L Wat Sol (Exper. database match) = 3000.00 Exper. Ref: LAPKIN,M (1965) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.70E-006 atm-m3/mole Group Method: Incomplete Exper Database: 1.58E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.810E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (exp database) Log Kaw used: -3.190 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.800 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4711 Biowin2 (Non-Linear Model) : 0.4188 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9470 (weeks ) Biowin4 (Primary Survey Model) : 3.6695 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4072 Biowin6 (MITI Non-Linear Model): 0.5124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2329 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): 40 Pa (0.3 mm Hg) Log Koa (Koawin est ): 4.800 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.5E-008 Octanol/air (Koa) model: 1.55E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.71E-006 Mackay model : 6E-006 Octanol/air (Koa) model: 1.24E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.0572 E-12 cm3/molecule-sec Half-Life = 2.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.380 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.35E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 54.21 Log Koc: 1.734 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 8.945E+000 L/mol-sec Ka Half-Life at pH 7: 8.968 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.540 (BCF = 3.465) log Kow used: 1.61 (expkow database) Volatilization from Water: Henry LC: 1.58E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 41.74 hours (1.739 days) Half-Life from Model Lake : 547.2 hours (22.8 days) Removal In Wastewater Treatment: Total removal: 2.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 percent Total to Air: 0.87 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.23 50.8 1000 Water 36.1 360 1000 Soil 59.6 720 1000 Sediment 0.0913 3.24e+003 0 Persistence Time: 380 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.59 Log Kow (Exper. database match) = 1.61 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 179.24 (Adapted Stein & Brown method) Melting Pt (deg C): -15.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.484 (Mean VP of Antoine & Grain methods) MP (exp database): -35.6 deg C BP (exp database): 194.1 deg C VP (exp database): 3.00E-01 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4228 log Kow used: 1.61 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 3000 mg/L (20 deg C) Exper. Ref: LAPKIN,M (1965) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3349 mg/L Wat Sol (Exper. database match) = 3000.00 Exper. Ref: LAPKIN,M (1965) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.70E-006 atm-m3/mole Group Method: Incomplete Exper Database: 1.58E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.810E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (exp database) Log Kaw used: -3.190 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.800 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4711 Biowin2 (Non-Linear Model) : 0.4188 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9470 (weeks ) Biowin4 (Primary Survey Model) : 3.6695 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4072 Biowin6 (MITI Non-Linear Model): 0.5124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2329 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): 40 Pa (0.3 mm Hg) Log Koa (Koawin est ): 4.800 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.5E-008 Octanol/air (Koa) model: 1.55E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.71E-006 Mackay model : 6E-006 Octanol/air (Koa) model: 1.24E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.0572 E-12 cm3/molecule-sec Half-Life = 2.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.380 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.35E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 54.21 Log Koc: 1.734 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 8.945E+000 L/mol-sec Ka Half-Life at pH 7: 8.968 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.540 (BCF = 3.465) log Kow used: 1.61 (expkow database) Volatilization from Water: Henry LC: 1.58E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 41.74 hours (1.739 days) Half-Life from Model Lake : 547.2 hours (22.8 days) Removal In Wastewater Treatment: Total removal: 2.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 percent Total to Air: 0.87 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.23 50.8 1000 Water 36.1 360 1000 Soil 59.6 720 1000 Sediment 0.0913 3.24e+003 0 Persistence Time: 380 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
