2-Anisidine C7H9NO structure – Flashcards
Flashcard maker : Ewan Knight
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Ionization Potent:
- Experimental Vapor Pressure:
- Experimental LogP:
- Experimental Flash Point:
- Experimental Freezing Point:
- Experimental Gravity:
- Experimental Refraction Index:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C7H9NO |
| Average mass | 123.152 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 225.0±0.0 °C at 760 mmHg |
| Flash Point | 98.9±0.0 °C |
| Molar Refractivity | 37.2±0.3 cm3 |
| Polarizability | 14.7±0.5 10-24cm3 |
| Surface Tension | 39.3±3.0 dyne/cm |
| Molar Volume | 115.7±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 225.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.2±3.0 kJ/mol |
| Flash Point: | 98.9±0.0 °C |
| Index of Refraction: | 1.555 |
| Molar Refractivity: | 37.2±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.09 |
| ACD/LogD (pH 5.5): | 1.33 |
| ACD/BCF (pH 5.5): | 5.84 |
| ACD/KOC (pH 5.5): | 119.58 |
| ACD/LogD (pH 7.4): | 1.37 |
| ACD/BCF (pH 7.4): | 6.47 |
| ACD/KOC (pH 7.4): | 132.41 |
| Polar Surface Area: | 35 Å2 |
| Polarizability: | 14.7±0.5 10-24cm3 |
| Surface Tension: | 39.3±3.0 dyne/cm |
| Molar Volume: | 115.7±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) = 1.16 Log Kow (Exper. database match) = 1.18 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 224.16 (Adapted Stein & Brown method) Melting Pt (deg C): 28.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.107 (Mean VP of Antoine & Grain methods) MP (exp database): 6.2 deg C BP (exp database): 224 deg C VP (exp database): 8.00E-02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9598 log Kow used: 1.18 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11692 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-007 atm-m3/mole Group Method: 1.77E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.807E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.18 (exp database) Log Kaw used: -5.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.515 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5871 Biowin2 (Non-Linear Model) : 0.8322 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7339 (weeks-months) Biowin4 (Primary Survey Model) : 3.6388 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4166 Biowin6 (MITI Non-Linear Model): 0.3933 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2750 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): 10.7 Pa (0.08 mm Hg) Log Koa (Koawin est ): 6.515 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.81E-007 Octanol/air (Koa) model: 8.04E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.02E-005 Mackay model : 2.25E-005 Octanol/air (Koa) model: 6.43E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.9446 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.366 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.63E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 32.54 Log Koc: 1.512 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 = 0.209 (BCF = 1.617) log Kow used: 1.18 (expkow database) Volatilization from Water: Henry LC: 1.77E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 368.2 hours (15.34 days) Half-Life from Model Lake : 4110 hours (171.3 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 percent Total to Air: 0.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.236 2.73 1000 Water 47.4 900 1000 Soil 52.3 1.8e+003 1000 Sediment 0.105 8.1e+003 0 Persistence Time: 602 hr
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