Fenobucarb C12H17NO2 structure – Flashcards
Flashcard maker : Sara Edwards
Contents
| Molecular Formula | C12H17NO2 |
| Average mass | 207.269 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 282.5±23.0 °C at 760 mmHg |
| Flash Point | 124.7±22.6 °C |
| Molar Refractivity | 60.0±0.3 cm3 |
| Polarizability | 23.8±0.5 10-24cm3 |
| Surface Tension | 34.8±3.0 dyne/cm |
| Molar Volume | 202.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 282.5±23.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 52.1±3.0 kJ/mol |
| Flash Point: | 124.7±22.6 °C |
| Index of Refraction: | 1.505 |
| Molar Refractivity: | 60.0±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.04 |
| ACD/LogD (pH 5.5): | 2.91 |
| ACD/BCF (pH 5.5): | 95.65 |
| ACD/KOC (pH 5.5): | 910.72 |
| ACD/LogD (pH 7.4): | 2.91 |
| ACD/BCF (pH 7.4): | 95.65 |
| ACD/KOC (pH 7.4): | 910.71 |
| Polar Surface Area: | 38 Å2 |
| Polarizability: | 23.8±0.5 10-24cm3 |
| Surface Tension: | 34.8±3.0 dyne/cm |
| Molar Volume: | 202.5±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) = 2.86 Log Kow (Exper. database match) = 2.78 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 289.22 (Adapted Stein & Brown method) Melting Pt (deg C): 62.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00302 (Modified Grain method) MP (exp database): 31.5 deg C BP (exp database): 112.5 @ 0.02 mm Hg deg C VP (exp database): 1.43E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.000166 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 169.6 log Kow used: 2.78 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 420 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 147.19 mg/L Wat Sol (Exper. database match) = 420.00 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.29E-008 atm-m3/mole Group Method: Incomplete Exper Database: 5.91E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.856E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (exp database) Log Kaw used: -5.617 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.397 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7831 Biowin2 (Non-Linear Model) : 0.8391 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6196 (weeks-months) Biowin4 (Primary Survey Model) : 3.6738 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1258 Biowin6 (MITI Non-Linear Model): 0.1408 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1603 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): 0.0221 Pa (0.000166 mm Hg) Log Koa (Koawin est ): 8.397 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000136 Octanol/air (Koa) model: 6.12E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00487 Mackay model : 0.0107 Octanol/air (Koa) model: 0.00487 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.9874 E-12 cm3/molecule-sec Half-Life = 0.973 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.682 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0078 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 207.7 Log Koc: 2.318 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.680E+000 L/mol-sec Kb Half-Life at pH 8: 1.714 days Kb Half-Life at pH 7: 17.143 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.441 (BCF = 27.58) log Kow used: 2.78 (expkow database) Volatilization from Water: Henry LC: 5.91E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.426E+004 hours (594.3 days) Half-Life from Model Lake : 1.557E+005 hours (6489 days) Removal In Wastewater Treatment: Total removal: 4.20 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 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 0.294 23.4 1000 Water 16.3 900 1000 Soil 83.2 1.8e+003 1000 Sediment 0.231 8.1e+003 0 Persistence Time: 1.38e+003 hr
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