butamben C11H15NO2 structure – Flashcards
Flashcard maker : Jacob Patel
Contents
| Molecular Formula | C11H15NO2 |
| Average mass | 193.242 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 325.7±0.0 °C at 760 mmHg |
| Flash Point | 184.6±17.9 °C |
| Molar Refractivity | 56.2±0.3 cm3 |
| Polarizability | 22.3±0.5 10-24cm3 |
| Surface Tension | 42.5±3.0 dyne/cm |
| Molar Volume | 179.1±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: | 325.7±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 56.8±3.0 kJ/mol |
| Flash Point: | 184.6±17.9 °C |
| Index of Refraction: | 1.540 |
| Molar Refractivity: | 56.2±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.01 |
| ACD/LogD (pH 5.5): | 2.62 |
| ACD/BCF (pH 5.5): | 57.29 |
| ACD/KOC (pH 5.5): | 630.86 |
| ACD/LogD (pH 7.4): | 2.62 |
| ACD/BCF (pH 7.4): | 57.33 |
| ACD/KOC (pH 7.4): | 631.34 |
| Polar Surface Area: | 52 Å2 |
| Polarizability: | 22.3±0.5 10-24cm3 |
| Surface Tension: | 42.5±3.0 dyne/cm |
| Molar Volume: | 179.1±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) = 2.78 Log Kow (Exper. database match) = 2.87 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 309.84 (Adapted Stein & Brown method) Melting Pt (deg C): 86.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000571 (Modified Grain method) MP (exp database): 58 deg C BP (exp database): 174 @ 8 mm Hg deg C Subcooled liquid VP: 0.00116 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): 167.6 log Kow used: 2.87 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 335 mg/L (25 deg C) Exper. Ref: SUZUKI,T (1991) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 178.71 mg/L Wat Sol (Exper. database match) = 335.00 Exper. Ref: SUZUKI,T (1991) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-008 atm-m3/mole Group Method: 1.99E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.663E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (exp database) Log Kaw used: -5.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.801 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7044 Biowin2 (Non-Linear Model) : 0.9864 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0757 (weeks ) Biowin4 (Primary Survey Model) : 3.9586 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5048 Biowin6 (MITI Non-Linear Model): 0.4888 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0291 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): 0.155 Pa (0.00116 mm Hg) Log Koa (Koawin est ): 8.801 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E-005 Octanol/air (Koa) model: 0.000155 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0007 Mackay model : 0.00155 Octanol/air (Koa) model: 0.0123 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.3657 E-12 cm3/molecule-sec Half-Life = 0.272 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.260 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 131.7 Log Koc: 2.119 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.036E-003 L/mol-sec Kb Half-Life at pH 8: 10.789 years Kb Half-Life at pH 7: 107.893 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.510 (BCF = 32.35) log Kow used: 2.87 (expkow database) Volatilization from Water: Henry LC: 1.99E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.09E+004 hours (1704 days) Half-Life from Model Lake : 4.463E+005 hours (1.86E+004 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 0.222 6.52 1000 Water 20.2 360 1000 Soil 79.3 720 1000 Sediment 0.266 3.24e+003 0 Persistence Time: 620 hr
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