3-Methylpentanenitrile C6H11N structure – Flashcards
Flashcard maker : Ben Russell
Molecular Formula | C6H11N |
Average mass | 97.158 Da |
Density | 0.8±0.1 g/cm3 |
Boiling Point | 150.2±8.0 °C at 760 mmHg |
Flash Point | 46.0±4.3 °C |
Molar Refractivity | 29.7±0.3 cm3 |
Polarizability | 11.8±0.5 10-24cm3 |
Surface Tension | 27.0±3.0 dyne/cm |
Molar Volume | 121.3±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 0.8±0.1 g/cm3 |
Boiling Point: | 150.2±8.0 °C at 760 mmHg |
Vapour Pressure: | 3.9±0.3 mmHg at 25°C |
Enthalpy of Vaporization: | 38.7±3.0 kJ/mol |
Flash Point: | 46.0±4.3 °C |
Index of Refraction: | 1.405 |
Molar Refractivity: | 29.7±0.3 cm3 |
#H bond acceptors: | 1 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 3 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 1.49 |
ACD/LogD (pH 5.5): | 1.36 |
ACD/BCF (pH 5.5): | 6.40 |
ACD/KOC (pH 5.5): | 131.41 |
ACD/LogD (pH 7.4): | 1.36 |
ACD/BCF (pH 7.4): | 6.40 |
ACD/KOC (pH 7.4): | 131.41 |
Polar Surface Area: | 24 Å2 |
Polarizability: | 11.8±0.5 10-24cm3 |
Surface Tension: | 27.0±3.0 dyne/cm |
Molar Volume: | 121.3±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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 151.77 (Adapted Stein & Brown method) Melting Pt (deg C): -45.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.69 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2092 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6280 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: 1.28E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.255E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -2.411 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.161 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0083 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9021 (weeks ) Biowin4 (Primary Survey Model) : 3.6424 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5437 Biowin6 (MITI Non-Linear Model): 0.6798 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5631 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): 449 Pa (3.37 mm Hg) Log Koa (Koawin est ): 4.161 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.68E-009 Octanol/air (Koa) model: 3.56E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.41E-007 Mackay model : 5.34E-007 Octanol/air (Koa) model: 2.85E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.9880 E-12 cm3/molecule-sec Half-Life = 5.380 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 64.563 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.88E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 45.73 Log Koc: 1.660 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 = 0.644 (BCF = 4.405) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 0.000128 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.514 hours Half-Life from Model Lake : 142.8 hours (5.95 days) Removal In Wastewater Treatment: Total removal: 8.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 percent Total to Air: 6.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 11 129 1000 Water 33.4 360 1000 Soil 55.6 720 1000 Sediment 0.0933 3.24e+003 0 Persistence Time: 313 hr
Click to predict properties on the Chemicalize site