2-Chlorobutane C4H9Cl structure – Flashcards
Flashcard maker : David Dunn
Contents
| Molecular Formula | C4H9Cl |
| Average mass | 92.567 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 69.2±8.0 °C at 760 mmHg |
| Flash Point | -15.0±0.0 °C |
| Molar Refractivity | 25.4±0.3 cm3 |
| Polarizability | 10.1±0.5 10-24cm3 |
| Surface Tension | 20.8±3.0 dyne/cm |
| Molar Volume | 106.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 69.2±8.0 °C at 760 mmHg |
| Vapour Pressure: | 146.9±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 29.2±0.0 kJ/mol |
| Flash Point: | -15.0±0.0 °C |
| Index of Refraction: | 1.393 |
| Molar Refractivity: | 25.4±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.38 |
| ACD/LogD (pH 5.5): | 2.42 |
| ACD/BCF (pH 5.5): | 40.88 |
| ACD/KOC (pH 5.5): | 495.57 |
| ACD/LogD (pH 7.4): | 2.42 |
| ACD/BCF (pH 7.4): | 40.88 |
| ACD/KOC (pH 7.4): | 495.57 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 10.1±0.5 10-24cm3 |
| Surface Tension: | 20.8±3.0 dyne/cm |
| Molar Volume: | 106.3±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) = 2.49 Log Kow (Exper. database match) = 2.33 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 59.64 (Adapted Stein & Brown method) Melting Pt (deg C): -101.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 143 (Mean VP of Antoine & Grain methods) MP (exp database): -140 deg C BP (exp database): 68 deg C VP (exp database): 1.57E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1255 log Kow used: 2.33 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1000 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1661.1 mg/L Wat Sol (Exper. database match) = 1000.00 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 : 1.92E-002 atm-m3/mole Group Method: 2.08E-002 atm-m3/mole Exper Database: 2.41E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.388E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (exp database) Log Kaw used: -0.006 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.336 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5921 Biowin2 (Non-Linear Model) : 0.4604 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8214 (weeks ) Biowin4 (Primary Survey Model) : 3.6136 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4374 Biowin6 (MITI Non-Linear Model): 0.3972 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5224 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): 2.09E+004 Pa (157 mm Hg) Log Koa (Koawin est ): 2.336 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43E-010 Octanol/air (Koa) model: 5.32E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.18E-009 Mackay model : 1.15E-008 Octanol/air (Koa) model: 4.26E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.4592 E-12 cm3/molecule-sec Half-Life = 7.330 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 87.958 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.32E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.7 Log Koc: 1.831 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.496E-012 L/mol-sec Kb Half-Life at pH 8: 2.313E+009 years Kb Half-Life at pH 7: 2.313E+010 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.094 (BCF = 12.42) log Kow used: 2.33 (expkow database) Volatilization from Water: Henry LC: 0.0241 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.005 hours Half-Life from Model Lake : 91.64 hours (3.818 days) Removal In Wastewater Treatment: Total removal: 90.40 percent Total biodegradation: 0.03 percent Total sludge adsorption: 0.93 percent Total to Air: 89.44 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 41.4 112 1000 Water 51.2 360 1000 Soil 7.12 720 1000 Sediment 0.275 3.24e+003 0 Persistence Time: 121 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.49 Log Kow (Exper. database match) = 2.33 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 59.64 (Adapted Stein & Brown method) Melting Pt (deg C): -101.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 143 (Mean VP of Antoine & Grain methods) MP (exp database): -140 deg C BP (exp database): 68 deg C VP (exp database): 1.57E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1255 log Kow used: 2.33 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1000 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1661.1 mg/L Wat Sol (Exper. database match) = 1000.00 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 : 1.92E-002 atm-m3/mole Group Method: 2.08E-002 atm-m3/mole Exper Database: 2.41E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.388E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (exp database) Log Kaw used: -0.006 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.336 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5921 Biowin2 (Non-Linear Model) : 0.4604 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8214 (weeks ) Biowin4 (Primary Survey Model) : 3.6136 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4374 Biowin6 (MITI Non-Linear Model): 0.3972 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5224 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): 2.09E+004 Pa (157 mm Hg) Log Koa (Koawin est ): 2.336 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43E-010 Octanol/air (Koa) model: 5.32E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.18E-009 Mackay model : 1.15E-008 Octanol/air (Koa) model: 4.26E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.4592 E-12 cm3/molecule-sec Half-Life = 7.330 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 87.958 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.32E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.7 Log Koc: 1.831 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.496E-012 L/mol-sec Kb Half-Life at pH 8: 2.313E+009 years Kb Half-Life at pH 7: 2.313E+010 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.094 (BCF = 12.42) log Kow used: 2.33 (expkow database) Volatilization from Water: Henry LC: 0.0241 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.005 hours Half-Life from Model Lake : 91.64 hours (3.818 days) Removal In Wastewater Treatment: Total removal: 90.40 percent Total biodegradation: 0.03 percent Total sludge adsorption: 0.93 percent Total to Air: 89.44 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 41.4 112 1000 Water 51.2 360 1000 Soil 7.12 720 1000 Sediment 0.275 3.24e+003 0 Persistence Time: 121 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.49 Log Kow (Exper. database match) = 2.33 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 59.64 (Adapted Stein & Brown method) Melting Pt (deg C): -101.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 143 (Mean VP of Antoine & Grain methods) MP (exp database): -140 deg C BP (exp database): 68 deg C VP (exp database): 1.57E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1255 log Kow used: 2.33 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1000 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1661.1 mg/L Wat Sol (Exper. database match) = 1000.00 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 : 1.92E-002 atm-m3/mole Group Method: 2.08E-002 atm-m3/mole Exper Database: 2.41E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.388E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (exp database) Log Kaw used: -0.006 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.336 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5921 Biowin2 (Non-Linear Model) : 0.4604 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8214 (weeks ) Biowin4 (Primary Survey Model) : 3.6136 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4374 Biowin6 (MITI Non-Linear Model): 0.3972 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5224 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): 2.09E+004 Pa (157 mm Hg) Log Koa (Koawin est ): 2.336 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43E-010 Octanol/air (Koa) model: 5.32E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.18E-009 Mackay model : 1.15E-008 Octanol/air (Koa) model: 4.26E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.4592 E-12 cm3/molecule-sec Half-Life = 7.330 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 87.958 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.32E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.7 Log Koc: 1.831 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.496E-012 L/mol-sec Kb Half-Life at pH 8: 2.313E+009 years Kb Half-Life at pH 7: 2.313E+010 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.094 (BCF = 12.42) log Kow used: 2.33 (expkow database) Volatilization from Water: Henry LC: 0.0241 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.005 hours Half-Life from Model Lake : 91.64 hours (3.818 days) Removal In Wastewater Treatment: Total removal: 90.40 percent Total biodegradation: 0.03 percent Total sludge adsorption: 0.93 percent Total to Air: 89.44 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 41.4 112 1000 Water 51.2 360 1000 Soil 7.12 720 1000 Sediment 0.275 3.24e+003 0 Persistence Time: 121 hr
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