1,1-Dichloroallene C3H2Cl2 structure – Flashcards
Flashcard maker : Thomas Alday
| Molecular Formula | C3H2Cl2 |
| Average mass | 108.954 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 95.3±10.0 °C at 760 mmHg |
| Flash Point | 21.0±12.9 °C |
| Molar Refractivity | 25.2±0.3 cm3 |
| Polarizability | 10.0±0.5 10-24cm3 |
| Surface Tension | 11.0±3.0 dyne/cm |
| Molar Volume | 94.4±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 95.3±10.0 °C at 760 mmHg |
| Vapour Pressure: | 52.1±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 32.1±3.0 kJ/mol |
| Flash Point: | 21.0±12.9 °C |
| Index of Refraction: | 1.447 |
| Molar Refractivity: | 25.2±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.91 |
| ACD/LogD (pH 5.5): | 2.08 |
| ACD/BCF (pH 5.5): | 22.57 |
| ACD/KOC (pH 5.5): | 323.92 |
| ACD/LogD (pH 7.4): | 2.08 |
| ACD/BCF (pH 7.4): | 22.57 |
| ACD/KOC (pH 7.4): | 323.92 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 10.0±0.5 10-24cm3 |
| Surface Tension: | 11.0±3.0 dyne/cm |
| Molar Volume: | 94.4±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) = 2.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 64.76 (Adapted Stein & Brown method) Melting Pt (deg C): -87.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 175 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 804.9 log Kow used: 2.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 803.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.19E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.117E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (KowWin est) Log Kaw used: 0.115 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.385 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4729 Biowin2 (Non-Linear Model) : 0.0959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6120 (weeks-months) Biowin4 (Primary Survey Model) : 3.4893 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4026 Biowin6 (MITI Non-Linear Model): 0.1369 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6597 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): 2.29E+004 Pa (172 mm Hg) Log Koa (Koawin est ): 2.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.31E-010 Octanol/air (Koa) model: 5.96E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.72E-009 Mackay model : 1.05E-008 Octanol/air (Koa) model: 4.77E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.5137 E-12 cm3/molecule-sec Half-Life = 4.255 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 51.061 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.000307 E-17 cm3/molecule-sec Half-Life = 3736.119 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 7.6E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.49 Log Koc: 1.455 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 = 1.224 (BCF = 16.76) log Kow used: 2.50 (estimated) Volatilization from Water: Henry LC: 0.0319 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.084 hours Half-Life from Model Lake : 99.36 hours (4.14 days) Removal In Wastewater Treatment: Total removal: 92.57 percent Total biodegradation: 0.03 percent Total sludge adsorption: 1.14 percent Total to Air: 91.41 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 36.6 102 1000 Water 56.3 900 1000 Soil 6.67 1.8e+003 1000 Sediment 0.461 8.1e+003 0 Persistence Time: 140 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 64.76 (Adapted Stein & Brown method) Melting Pt (deg C): -87.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 175 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 804.9 log Kow used: 2.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 803.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.19E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.117E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (KowWin est) Log Kaw used: 0.115 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.385 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4729 Biowin2 (Non-Linear Model) : 0.0959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6120 (weeks-months) Biowin4 (Primary Survey Model) : 3.4893 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4026 Biowin6 (MITI Non-Linear Model): 0.1369 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6597 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): 2.29E+004 Pa (172 mm Hg) Log Koa (Koawin est ): 2.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.31E-010 Octanol/air (Koa) model: 5.96E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.72E-009 Mackay model : 1.05E-008 Octanol/air (Koa) model: 4.77E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.5137 E-12 cm3/molecule-sec Half-Life = 4.255 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 51.061 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.000307 E-17 cm3/molecule-sec Half-Life = 3736.119 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 7.6E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.49 Log Koc: 1.455 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 = 1.224 (BCF = 16.76) log Kow used: 2.50 (estimated) Volatilization from Water: Henry LC: 0.0319 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.084 hours Half-Life from Model Lake : 99.36 hours (4.14 days) Removal In Wastewater Treatment: Total removal: 92.57 percent Total biodegradation: 0.03 percent Total sludge adsorption: 1.14 percent Total to Air: 91.41 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 36.6 102 1000 Water 56.3 900 1000 Soil 6.67 1.8e+003 1000 Sediment 0.461 8.1e+003 0 Persistence Time: 140 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 64.76 (Adapted Stein & Brown method) Melting Pt (deg C): -87.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 175 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 804.9 log Kow used: 2.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 803.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.19E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.117E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (KowWin est) Log Kaw used: 0.115 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.385 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4729 Biowin2 (Non-Linear Model) : 0.0959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6120 (weeks-months) Biowin4 (Primary Survey Model) : 3.4893 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4026 Biowin6 (MITI Non-Linear Model): 0.1369 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6597 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): 2.29E+004 Pa (172 mm Hg) Log Koa (Koawin est ): 2.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.31E-010 Octanol/air (Koa) model: 5.96E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.72E-009 Mackay model : 1.05E-008 Octanol/air (Koa) model: 4.77E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.5137 E-12 cm3/molecule-sec Half-Life = 4.255 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 51.061 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.000307 E-17 cm3/molecule-sec Half-Life = 3736.119 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 7.6E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.49 Log Koc: 1.455 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 = 1.224 (BCF = 16.76) log Kow used: 2.50 (estimated) Volatilization from Water: Henry LC: 0.0319 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.084 hours Half-Life from Model Lake : 99.36 hours (4.14 days) Removal In Wastewater Treatment: Total removal: 92.57 percent Total biodegradation: 0.03 percent Total sludge adsorption: 1.14 percent Total to Air: 91.41 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 36.6 102 1000 Water 56.3 900 1000 Soil 6.67 1.8e+003 1000 Sediment 0.461 8.1e+003 0 Persistence Time: 140 hr
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