Benzylamine C7H9N structure – Flashcards
Flashcard maker : David Dunn
Contents
| Molecular Formula | C7H9N |
| Average mass | 107.153 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 185.0±0.0 °C at 760 mmHg |
| Flash Point | 60.0±0.0 °C |
| Molar Refractivity | 34.7±0.3 cm3 |
| Polarizability | 13.8±0.5 10-24cm3 |
| Surface Tension | 38.8±3.0 dyne/cm |
| Molar Volume | 109.4±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 185.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.7±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 42.1±3.0 kJ/mol |
| Flash Point: | 60.0±0.0 °C |
| Index of Refraction: | 1.547 |
| Molar Refractivity: | 34.7±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.09 |
| ACD/LogD (pH 5.5): | -1.87 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -0.56 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 2.09 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 13.8±0.5 10-24cm3 |
| Surface Tension: | 38.8±3.0 dyne/cm |
| Molar Volume: | 109.4±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) = 1.07 Log Kow (Exper. database match) = 1.09 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 183.62 (Adapted Stein & Brown method) Melting Pt (deg C): -0.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.757 (Mean VP of Antoine & Grain methods) MP (exp database): 10 deg C BP (exp database): 185 deg C VP (exp database): 6.53E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.328e+005 log Kow used: 1.09 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30800 mg/L Wat Sol (Exper. database match) = 1000000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.12E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.037E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.09 (exp database) Log Kaw used: -4.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.692 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9785 Biowin2 (Non-Linear Model) : 0.9878 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0088 (weeks ) Biowin4 (Primary Survey Model) : 3.7413 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4120 Biowin6 (MITI Non-Linear Model): 0.4070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7471 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): 87.1 Pa (0.653 mm Hg) Log Koa (Koawin est ): 5.692 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.45E-008 Octanol/air (Koa) model: 1.21E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.24E-006 Mackay model : 2.76E-006 Octanol/air (Koa) model: 9.66E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.5313 E-12 cm3/molecule-sec Half-Life = 0.310 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.717 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 389 Log Koc: 2.590 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 = 0.139 (BCF = 1.378) log Kow used: 1.09 (expkow database) Volatilization from Water: Henry LC: 6.12E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 991.4 hours (41.31 days) Half-Life from Model Lake : 1.09E+004 hours (454.2 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.902 7.43 1000 Water 42.6 360 1000 Soil 56.4 720 1000 Sediment 0.0871 3.24e+003 0 Persistence Time: 368 hr
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