N-Methylaniline C7H9N structure – Flashcards
Flashcard maker : Suzette Hendon
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:
- Experimental Solubility:
- Predicted Melting Point:
- Appearance:
- Stability:
- 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 | C7H9N |
| Average mass | 107.153 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 196.2±0.0 °C at 760 mmHg |
| Flash Point | 78.9±0.0 °C |
| Molar Refractivity | 35.9±0.3 cm3 |
| Polarizability | 14.2±0.5 10-24cm3 |
| Surface Tension | 35.7±3.0 dyne/cm |
| Molar Volume | 108.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted 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: | 196.2±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.4±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 43.2±3.0 kJ/mol |
| Flash Point: | 78.9±0.0 °C |
| Index of Refraction: | 1.573 |
| Molar Refractivity: | 35.9±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.60 |
| ACD/LogD (pH 5.5): | 1.83 |
| ACD/BCF (pH 5.5): | 14.06 |
| ACD/KOC (pH 5.5): | 221.40 |
| ACD/LogD (pH 7.4): | 1.90 |
| ACD/BCF (pH 7.4): | 16.25 |
| ACD/KOC (pH 7.4): | 255.86 |
| Polar Surface Area: | 12 Å2 |
| Polarizability: | 14.2±0.5 10-24cm3 |
| Surface Tension: | 35.7±3.0 dyne/cm |
| Molar Volume: | 108.9±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) = 1.66 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 167.21 (Adapted Stein & Brown method) Melting Pt (deg C): -20.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.436 (Mean VP of Antoine & Grain methods) MP (exp database): -57 deg C BP (exp database): 196.2 deg C VP (exp database): 4.53E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4249 log Kow used: 1.66 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 5620 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10318 mg/L Wat Sol (Exper. database match) = 5620.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.18E-006 atm-m3/mole Group Method: Incomplete Exper Database: 8.88E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.447E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.66 (exp database) Log Kaw used: -3.440 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5909 Biowin2 (Non-Linear Model) : 0.7989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8494 (weeks ) Biowin4 (Primary Survey Model) : 3.5896 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2772 Biowin6 (MITI Non-Linear Model): 0.2361 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2197 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): 60.4 Pa (0.453 mm Hg) Log Koa (Koawin est ): 5.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.97E-008 Octanol/air (Koa) model: 3.09E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.79E-006 Mackay model : 3.97E-006 Octanol/air (Koa) model: 2.47E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.9228 E-12 cm3/molecule-sec Half-Life = 0.244 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.922 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.88E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 65.01 Log Koc: 1.813 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 = 0.578 (BCF = 3.786) log Kow used: 1.66 (expkow database) Volatilization from Water: Henry LC: 8.88E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 69.31 hours (2.888 days) Half-Life from Model Lake : 842.9 hours (35.12 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 percent Total to Air: 0.50 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.762 5.84 1000 Water 36.4 360 1000 Soil 62.8 720 1000 Sediment 0.0952 3.24e+003 0 Persistence Time: 378 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.62 Log Kow (Exper. database match) = 1.66 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 167.21 (Adapted Stein & Brown method) Melting Pt (deg C): -20.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.436 (Mean VP of Antoine & Grain methods) MP (exp database): -57 deg C BP (exp database): 196.2 deg C VP (exp database): 4.53E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4249 log Kow used: 1.66 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 5620 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10318 mg/L Wat Sol (Exper. database match) = 5620.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.18E-006 atm-m3/mole Group Method: Incomplete Exper Database: 8.88E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.447E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.66 (exp database) Log Kaw used: -3.440 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5909 Biowin2 (Non-Linear Model) : 0.7989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8494 (weeks ) Biowin4 (Primary Survey Model) : 3.5896 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2772 Biowin6 (MITI Non-Linear Model): 0.2361 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2197 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): 60.4 Pa (0.453 mm Hg) Log Koa (Koawin est ): 5.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.97E-008 Octanol/air (Koa) model: 3.09E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.79E-006 Mackay model : 3.97E-006 Octanol/air (Koa) model: 2.47E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.9228 E-12 cm3/molecule-sec Half-Life = 0.244 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.922 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.88E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 65.01 Log Koc: 1.813 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 = 0.578 (BCF = 3.786) log Kow used: 1.66 (expkow database) Volatilization from Water: Henry LC: 8.88E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 69.31 hours (2.888 days) Half-Life from Model Lake : 842.9 hours (35.12 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 percent Total to Air: 0.50 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.762 5.84 1000 Water 36.4 360 1000 Soil 62.8 720 1000 Sediment 0.0952 3.24e+003 0 Persistence Time: 378 hr
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