Benzylmethylamine C8H11N structure – Flashcards
Flashcard maker : Ben Russell
Contents
| Molecular Formula | C8H11N |
| Average mass | 121.180 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 180.5±0.0 °C at 760 mmHg |
| Flash Point | 77.8±0.0 °C |
| Molar Refractivity | 39.4±0.3 cm3 |
| Polarizability | 15.6±0.5 10-24cm3 |
| Surface Tension | 32.0±3.0 dyne/cm |
| Molar Volume | 131.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 180.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.9±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 41.7±3.0 kJ/mol |
| Flash Point: | 77.8±0.0 °C |
| Index of Refraction: | 1.513 |
| Molar Refractivity: | 39.4±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.52 |
| ACD/LogD (pH 5.5): | -1.57 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -0.78 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 12 Å2 |
| Polarizability: | 15.6±0.5 10-24cm3 |
| Surface Tension: | 32.0±3.0 dyne/cm |
| Molar Volume: | 131.1±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) = 1.54 Log Kow (Exper. database match) = 1.52 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 188.10 (Adapted Stein & Brown method) Melting Pt (deg C): -8.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.942 (Mean VP of Antoine & Grain methods) BP (exp database): 180.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.095e+004 log Kow used: 1.52 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C) Exper. Ref: PEDDLE,CJ & TURNER,WES (1913) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24592 mg/L Wat Sol (Exper. database match) = 1000000.00 Exper. Ref: PEDDLE,CJ & TURNER,WES (1913) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.948E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.52 (exp database) Log Kaw used: -4.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.781 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9718 Biowin2 (Non-Linear Model) : 0.9852 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9778 (weeks ) Biowin4 (Primary Survey Model) : 3.7211 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3707 Biowin6 (MITI Non-Linear Model): 0.3183 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6675 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): 114 Pa (0.856 mm Hg) Log Koa (Koawin est ): 5.781 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.63E-008 Octanol/air (Koa) model: 1.48E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.49E-007 Mackay model : 2.1E-006 Octanol/air (Koa) model: 1.19E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.7961 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.650 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.53E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 539 Log Koc: 2.732 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 = 0.470 (BCF = 2.954) log Kow used: 1.52 (expkow database) Volatilization from Water: Henry LC: 1.34E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 482.1 hours (20.09 days) Half-Life from Model Lake : 5352 hours (223 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.42 3.3 1000 Water 38.3 360 1000 Soil 61.2 720 1000 Sediment 0.092 3.24e+003 0 Persistence Time: 380 hr
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