capronitrile C6H11N structure – Flashcards
Flashcard maker : Patrick Turner
Contents
| Molecular Formula | C6H11N |
| Average mass | 97.158 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 164.5±3.0 °C at 760 mmHg |
| Flash Point | 43.3±0.0 °C |
| Molar Refractivity | 29.8±0.3 cm3 |
| Polarizability | 11.8±0.5 10-24cm3 |
| Surface Tension | 28.4±3.0 dyne/cm |
| Molar Volume | 121.0±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 164.5±3.0 °C at 760 mmHg |
| Vapour Pressure: | 2.0±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 40.1±3.0 kJ/mol |
| Flash Point: | 43.3±0.0 °C |
| Index of Refraction: | 1.407 |
| Molar Refractivity: | 29.8±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.68 |
| ACD/LogD (pH 5.5): | 2.07 |
| ACD/BCF (pH 5.5): | 22.06 |
| ACD/KOC (pH 5.5): | 318.65 |
| ACD/LogD (pH 7.4): | 2.07 |
| ACD/BCF (pH 7.4): | 22.06 |
| ACD/KOC (pH 7.4): | 318.65 |
| Polar Surface Area: | 24 Å2 |
| Polarizability: | 11.8±0.5 10-24cm3 |
| Surface Tension: | 28.4±3.0 dyne/cm |
| Molar Volume: | 121.0±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) = 1.82 Log Kow (Exper. database match) = 1.66 Exper. Ref: Tanii,H & Hashimoto,K (1984) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 164.87 (Adapted Stein & Brown method) Melting Pt (deg C): -34.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12 (Mean VP of Antoine & Grain methods) MP (exp database): -80.3 deg C BP (exp database): 163.6 deg C VP (exp database): 2.85E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2475 log Kow used: 1.66 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3747.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.49E-005 atm-m3/mole Group Method: 1.07E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.095E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.66 (exp database) Log Kaw used: -2.411 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.071 Log Koa (experimental database): 4.080 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1167 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2004 (weeks ) Biowin4 (Primary Survey Model) : 3.9114 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6928 Biowin6 (MITI Non-Linear Model): 0.8445 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5427 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): 380 Pa (2.85 mm Hg) Log Koa (Exp database): 4.080 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.89E-009 Octanol/air (Koa) model: 2.95E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.85E-007 Mackay model : 6.32E-007 Octanol/air (Koa) model: 2.36E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.0853 E-12 cm3/molecule-sec Half-Life = 3.467 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 41.601 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.58E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 52.08 Log Koc: 1.717 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 = 0.578 (BCF = 3.786) log Kow used: 1.66 (expkow database) Volatilization from Water: Henry LC: 0.000107 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.399 hours Half-Life from Model Lake : 152.5 hours (6.353 days) Removal In Wastewater Treatment: Total removal: 7.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 percent Total to Air: 5.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 9.11 83.2 1000 Water 35.1 360 1000 Soil 55.7 720 1000 Sediment 0.0919 3.24e+003 0 Persistence Time: 309 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.82 Log Kow (Exper. database match) = 1.66 Exper. Ref: Tanii,H & Hashimoto,K (1984) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 164.87 (Adapted Stein & Brown method) Melting Pt (deg C): -34.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12 (Mean VP of Antoine & Grain methods) MP (exp database): -80.3 deg C BP (exp database): 163.6 deg C VP (exp database): 2.85E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2475 log Kow used: 1.66 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3747.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.49E-005 atm-m3/mole Group Method: 1.07E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.095E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.66 (exp database) Log Kaw used: -2.411 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.071 Log Koa (experimental database): 4.080 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1167 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2004 (weeks ) Biowin4 (Primary Survey Model) : 3.9114 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6928 Biowin6 (MITI Non-Linear Model): 0.8445 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5427 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): 380 Pa (2.85 mm Hg) Log Koa (Exp database): 4.080 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.89E-009 Octanol/air (Koa) model: 2.95E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.85E-007 Mackay model : 6.32E-007 Octanol/air (Koa) model: 2.36E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.0853 E-12 cm3/molecule-sec Half-Life = 3.467 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 41.601 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.58E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 52.08 Log Koc: 1.717 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 = 0.578 (BCF = 3.786) log Kow used: 1.66 (expkow database) Volatilization from Water: Henry LC: 0.000107 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.399 hours Half-Life from Model Lake : 152.5 hours (6.353 days) Removal In Wastewater Treatment: Total removal: 7.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 percent Total to Air: 5.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 9.11 83.2 1000 Water 35.1 360 1000 Soil 55.7 720 1000 Sediment 0.0919 3.24e+003 0 Persistence Time: 309 hr
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