3-Toluidine C7H9N structure – Flashcards
Flashcard maker : Jaxon Craft
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Ionization Potent:
- Experimental LogP:
- Experimental Flash Point:
- Experimental Freezing Point:
- Experimental Gravity:
- Experimental Refraction Index:
- Experimental Solubility:
- Appearance:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
- Retention Index (Lee):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C7H9N |
| Average mass | 107.153 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 203.4±0.0 °C at 760 mmHg |
| Flash Point | 85.6±0.0 °C |
| Molar Refractivity | 35.3±0.3 cm3 |
| Polarizability | 14.0±0.5 10-24cm3 |
| Surface Tension | 39.5±3.0 dyne/cm |
| Molar Volume | 108.0±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: | 203.4±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.3±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 44.0±3.0 kJ/mol |
| Flash Point: | 85.6±0.0 °C |
| Index of Refraction: | 1.568 |
| Molar Refractivity: | 35.3±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.40 |
| ACD/LogD (pH 5.5): | 1.40 |
| ACD/BCF (pH 5.5): | 6.60 |
| ACD/KOC (pH 5.5): | 128.65 |
| ACD/LogD (pH 7.4): | 1.47 |
| ACD/BCF (pH 7.4): | 7.67 |
| ACD/KOC (pH 7.4): | 149.49 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 14.0±0.5 10-24cm3 |
| Surface Tension: | 39.5±3.0 dyne/cm |
| Molar Volume: | 108.0±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) = 1.62 Log Kow (Exper. database match) = 1.40 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 204.16 (Adapted Stein & Brown method) Melting Pt (deg C): 11.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.306 (Mean VP of Antoine & Grain methods) MP (exp database): -31.2 deg C BP (exp database): 203.3 deg C VP (exp database): 3.03E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7085 log Kow used: 1.40 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.5e+004 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6449 mg/L Wat Sol (Exper. database match) = 15000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-006 atm-m3/mole Group Method: 2.34E-006 atm-m3/mole Exper Database: 1.66E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.090E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (exp database) Log Kaw used: -4.168 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.568 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5175 Biowin2 (Non-Linear Model) : 0.5392 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7526 (weeks ) Biowin4 (Primary Survey Model) : 3.5162 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3100 Biowin6 (MITI Non-Linear Model): 0.2677 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1952 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): 40.4 Pa (0.303 mm Hg) Log Koa (Koawin est ): 5.568 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.43E-008 Octanol/air (Koa) model: 9.08E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.68E-006 Mackay model : 5.94E-006 Octanol/air (Koa) model: 7.26E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.31E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 72.53 Log Koc: 1.861 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 = 0.378 (BCF = 2.388) log Kow used: 1.40 (expkow database) Volatilization from Water: Henry LC: 1.66E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 366.2 hours (15.26 days) Half-Life from Model Lake : 4081 hours (170.1 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.176 1.28 1000 Water 40 360 1000 Soil 59.7 720 1000 Sediment 0.0907 3.24e+003 0 Persistence Time: 369 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
