2-Phenylbutanenitrile C10H11N structure – Flashcards
Flashcard maker : Rebecca Baker
Contents
| Molecular Formula | C10H11N |
| Average mass | 145.201 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 237.1±9.0 °C at 760 mmHg |
| Flash Point | 105.0±0.0 °C |
| Molar Refractivity | 45.0±0.3 cm3 |
| Polarizability | 17.8±0.5 10-24cm3 |
| Surface Tension | 37.8±3.0 dyne/cm |
| Molar Volume | 149.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental 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: | 237.1±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 47.4±3.0 kJ/mol |
| Flash Point: | 105.0±0.0 °C |
| Index of Refraction: | 1.514 |
| Molar Refractivity: | 45.0±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.33 |
| ACD/LogD (pH 5.5): | 2.23 |
| ACD/BCF (pH 5.5): | 29.25 |
| ACD/KOC (pH 5.5): | 390.01 |
| ACD/LogD (pH 7.4): | 2.23 |
| ACD/BCF (pH 7.4): | 29.25 |
| ACD/KOC (pH 7.4): | 390.01 |
| Polar Surface Area: | 24 Å2 |
| Polarizability: | 17.8±0.5 10-24cm3 |
| Surface Tension: | 37.8±3.0 dyne/cm |
| Molar Volume: | 149.4±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) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 254.81 (Adapted Stein & Brown method) Melting Pt (deg C): 20.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0439 (Mean VP of Antoine & Grain methods) BP (exp database): 241 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 335.5 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 408.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.35E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.500E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: -3.750 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.220 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1135 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8179 (weeks ) Biowin4 (Primary Survey Model) : 3.5779 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4330 Biowin6 (MITI Non-Linear Model): 0.4700 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5566 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): 5.63 Pa (0.0422 mm Hg) Log Koa (Koawin est ): 6.220 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.33E-007 Octanol/air (Koa) model: 4.07E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.93E-005 Mackay model : 4.27E-005 Octanol/air (Koa) model: 3.26E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.3954 E-12 cm3/molecule-sec Half-Life = 1.672 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.069 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.1E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 578.3 Log Koc: 2.762 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 = 1.203 (BCF = 15.95) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 4.35E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 163.4 hours (6.809 days) Half-Life from Model Lake : 1884 hours (78.49 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.91 percent Total to Air: 0.24 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.67 40.1 1000 Water 26.9 360 1000 Soil 70.2 720 1000 Sediment 0.179 3.24e+003 0 Persistence Time: 456 hr
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