4-Methylbenzylamine C8H11N structure – Flashcards
Flashcard maker : Viola Marenco
Contents
| Molecular Formula | C8H11N |
| Average mass | 121.180 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 195.0±0.0 °C at 760 mmHg |
| Flash Point | 75.0±0.0 °C |
| Molar Refractivity | 39.5±0.3 cm3 |
| Polarizability | 15.7±0.5 10-24cm3 |
| Surface Tension | 37.4±3.0 dyne/cm |
| Molar Volume | 125.7±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: | 195.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.4±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 43.1±3.0 kJ/mol |
| Flash Point: | 75.0±0.0 °C |
| Index of Refraction: | 1.542 |
| Molar Refractivity: | 39.5±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.55 |
| ACD/LogD (pH 5.5): | -1.55 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -0.34 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 2.35 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 15.7±0.5 10-24cm3 |
| Surface Tension: | 37.4±3.0 dyne/cm |
| Molar Volume: | 125.7±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) = 1.62 Log Kow (Exper. database match) = 1.46 Exper. Ref: Kril,MB & Fung,HL (1990) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 203.81 (Adapted Stein & Brown method) Melting Pt (deg C): 17.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.463 (Mean VP of Antoine & Grain methods) MP (exp database): 12.5 deg C BP (exp database): 195 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.733e+004 log Kow used: 1.46 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10390 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.75E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.288E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (exp database) Log Kaw used: -4.559 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.019 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8984 Biowin2 (Non-Linear Model) : 0.9514 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8810 (weeks ) Biowin4 (Primary Survey Model) : 3.6476 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4035 Biowin6 (MITI Non-Linear Model): 0.3557 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2525 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): 56.3 Pa (0.422 mm Hg) Log Koa (Koawin est ): 6.019 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.33E-008 Octanol/air (Koa) model: 2.56E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.93E-006 Mackay model : 4.27E-006 Octanol/air (Koa) model: 2.05E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.0237 E-12 cm3/molecule-sec Half-Life = 0.297 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.563 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.1E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 630 Log Koc: 2.799 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 = 0.424 (BCF = 2.656) log Kow used: 1.46 (expkow database) Volatilization from Water: Henry LC: 6.75E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 956 hours (39.83 days) Half-Life from Model Lake : 1.052E+004 hours (438.4 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.821 7.13 1000 Water 38.5 360 1000 Soil 60.6 720 1000 Sediment 0.0897 3.24e+003 0 Persistence Time: 386 hr
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