2,3-DICHLOROBUTANE C4H8Cl2 structure – Flashcards
Flashcard maker : Evie Nicholson
Contents
| Molecular Formula | C4H8Cl2 |
| Average mass | 127.012 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 110.5±8.0 °C at 760 mmHg |
| Flash Point | 18.3±0.0 °C |
| Molar Refractivity | 30.2±0.3 cm3 |
| Polarizability | 12.0±0.5 10-24cm3 |
| Surface Tension | 24.6±3.0 dyne/cm |
| Molar Volume | 118.1±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 110.5±8.0 °C at 760 mmHg |
| Vapour Pressure: | 27.9±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 33.5±3.0 kJ/mol |
| Flash Point: | 18.3±0.0 °C |
| Index of Refraction: | 1.425 |
| Molar Refractivity: | 30.2±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.11 |
| ACD/LogD (pH 5.5): | 2.36 |
| ACD/BCF (pH 5.5): | 36.87 |
| ACD/KOC (pH 5.5): | 460.28 |
| ACD/LogD (pH 7.4): | 2.36 |
| ACD/BCF (pH 7.4): | 36.87 |
| ACD/KOC (pH 7.4): | 460.28 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 12.0±0.5 10-24cm3 |
| Surface Tension: | 24.6±3.0 dyne/cm |
| Molar Volume: | 118.1±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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 97.59 (Adapted Stein & Brown method) Melting Pt (deg C): -82.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 17.1 (Mean VP of Antoine & Grain methods) MP (exp database): -80 deg C BP (exp database): 118 deg C VP (exp database): 2.44E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 498.6 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 562 mg/L (20 deg C) Exper. Ref: BEILSTEIN Water Sol (Exper. database match) = 562 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1199.7 mg/L Wat Sol (Exper. database match) = 562.00 Exper. Ref: BEILSTEIN Wat Sol (Exper. database match) = 562.00 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 : 2.14E-002 atm-m3/mole Group Method: 5.11E-004 atm-m3/mole Exper Database: 7.26E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.731E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -0.528 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.198 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4643 Biowin2 (Non-Linear Model) : 0.0758 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5721 (weeks-months) Biowin4 (Primary Survey Model) : 3.4633 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2359 Biowin6 (MITI Non-Linear Model): 0.0704 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3159 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): 3.25E+003 Pa (24.4 mm Hg) Log Koa (Koawin est ): 3.198 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.22E-010 Octanol/air (Koa) model: 3.87E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.33E-008 Mackay model : 7.38E-008 Octanol/air (Koa) model: 3.1E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.6287 E-12 cm3/molecule-sec Half-Life = 17.013 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.35E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 106.8 Log Koc: 2.029 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.014E-008 L/mol-sec Kb Half-Life at pH 8: 2.166E+006 years Kb Half-Life at pH 7: 2.166E+007 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.353 (BCF = 22.57) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 0.00726 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.241 hours Half-Life from Model Lake : 108 hours (4.501 days) Removal In Wastewater Treatment: Total removal: 74.41 percent Total biodegradation: 0.04 percent Total sludge adsorption: 1.92 percent Total to Air: 72.45 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 33.2 267 1000 Water 40.2 900 1000 Soil 26.1 1.8e+003 1000 Sediment 0.456 8.1e+003 0 Persistence Time: 200 hr
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