(3,5-Dimethylphenyl)acetonitrile C10H11N structure – Flashcards
Flashcard maker : Lesly Lloyd
Contents
| Molecular Formula | C10H11N |
| Average mass | 145.201 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 254.5±9.0 °C at 760 mmHg |
| Flash Point | 117.5±5.1 °C |
| Molar Refractivity | 45.4±0.3 cm3 |
| Polarizability | 18.0±0.5 10-24cm3 |
| Surface Tension | 37.8±3.0 dyne/cm |
| Molar Volume | 148.2±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: | 254.5±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 49.2±3.0 kJ/mol |
| Flash Point: | 117.5±5.1 °C |
| Index of Refraction: | 1.524 |
| Molar Refractivity: | 45.4±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.37 |
| ACD/LogD (pH 5.5): | 2.71 |
| ACD/BCF (pH 5.5): | 67.79 |
| ACD/KOC (pH 5.5): | 711.81 |
| ACD/LogD (pH 7.4): | 2.71 |
| ACD/BCF (pH 7.4): | 67.79 |
| ACD/KOC (pH 7.4): | 711.81 |
| Polar Surface Area: | 24 Å2 |
| Polarizability: | 18.0±0.5 10-24cm3 |
| Surface Tension: | 37.8±3.0 dyne/cm |
| Molar Volume: | 148.2±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) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 265.03 (Adapted Stein & Brown method) Melting Pt (deg C): 43.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00832 (Modified Grain method) Subcooled liquid VP: 0.0122 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 232.8 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 257.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.828E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -3.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.571 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0948 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6462 (weeks-months) Biowin4 (Primary Survey Model) : 3.4360 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4037 Biowin6 (MITI Non-Linear Model): 0.3585 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2011 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): 1.63 Pa (0.0122 mm Hg) Log Koa (Koawin est ): 6.571 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E-006 Octanol/air (Koa) model: 9.14E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.66E-005 Mackay model : 0.000148 Octanol/air (Koa) model: 7.31E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.3343 E-12 cm3/molecule-sec Half-Life = 0.802 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.626 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000107 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 474.8 Log Koc: 2.677 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 = 1.346 (BCF = 22.17) log Kow used: 2.66 (estimated) Volatilization from Water: Henry LC: 3E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 236.4 hours (9.85 days) Half-Life from Model Lake : 2680 hours (111.7 days) Removal In Wastewater Treatment: Total removal: 3.80 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.53 percent Total to Air: 0.17 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.757 19.3 1000 Water 21.5 900 1000 Soil 77.5 1.8e+003 1000 Sediment 0.239 8.1e+003 0 Persistence Time: 973 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 265.03 (Adapted Stein & Brown method) Melting Pt (deg C): 43.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00832 (Modified Grain method) Subcooled liquid VP: 0.0122 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 232.8 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 257.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.828E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -3.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.571 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0948 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6462 (weeks-months) Biowin4 (Primary Survey Model) : 3.4360 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4037 Biowin6 (MITI Non-Linear Model): 0.3585 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2011 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): 1.63 Pa (0.0122 mm Hg) Log Koa (Koawin est ): 6.571 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E-006 Octanol/air (Koa) model: 9.14E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.66E-005 Mackay model : 0.000148 Octanol/air (Koa) model: 7.31E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.3343 E-12 cm3/molecule-sec Half-Life = 0.802 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.626 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000107 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 474.8 Log Koc: 2.677 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 = 1.346 (BCF = 22.17) log Kow used: 2.66 (estimated) Volatilization from Water: Henry LC: 3E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 236.4 hours (9.85 days) Half-Life from Model Lake : 2680 hours (111.7 days) Removal In Wastewater Treatment: Total removal: 3.80 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.53 percent Total to Air: 0.17 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.757 19.3 1000 Water 21.5 900 1000 Soil 77.5 1.8e+003 1000 Sediment 0.239 8.1e+003 0 Persistence Time: 973 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 265.03 (Adapted Stein & Brown method) Melting Pt (deg C): 43.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00832 (Modified Grain method) Subcooled liquid VP: 0.0122 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 232.8 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 257.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.828E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -3.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.571 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0948 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6462 (weeks-months) Biowin4 (Primary Survey Model) : 3.4360 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4037 Biowin6 (MITI Non-Linear Model): 0.3585 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2011 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): 1.63 Pa (0.0122 mm Hg) Log Koa (Koawin est ): 6.571 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E-006 Octanol/air (Koa) model: 9.14E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.66E-005 Mackay model : 0.000148 Octanol/air (Koa) model: 7.31E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.3343 E-12 cm3/molecule-sec Half-Life = 0.802 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.626 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000107 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 474.8 Log Koc: 2.677 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 = 1.346 (BCF = 22.17) log Kow used: 2.66 (estimated) Volatilization from Water: Henry LC: 3E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 236.4 hours (9.85 days) Half-Life from Model Lake : 2680 hours (111.7 days) Removal In Wastewater Treatment: Total removal: 3.80 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.53 percent Total to Air: 0.17 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.757 19.3 1000 Water 21.5 900 1000 Soil 77.5 1.8e+003 1000 Sediment 0.239 8.1e+003 0 Persistence Time: 973 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
