2,2-DICHLOROBUTANE C4H8Cl2 structure – Flashcards
Flashcard maker : Tyree Bender
| Molecular Formula | C4H8Cl2 |
| Average mass | 127.012 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 102.2±8.0 °C at 760 mmHg |
| Flash Point | 15.6±14.6 °C |
| Molar Refractivity | 30.2±0.3 cm3 |
| Polarizability | 12.0±0.5 10-24cm3 |
| Surface Tension | 25.3±3.0 dyne/cm |
| Molar Volume | 117.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 102.2±8.0 °C at 760 mmHg |
| Vapour Pressure: | 39.3±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 32.7±3.0 kJ/mol |
| Flash Point: | 15.6±14.6 °C |
| Index of Refraction: | 1.429 |
| 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: | 2.41 |
| ACD/LogD (pH 5.5): | 2.53 |
| ACD/BCF (pH 5.5): | 49.06 |
| ACD/KOC (pH 5.5): | 564.71 |
| ACD/LogD (pH 7.4): | 2.53 |
| ACD/BCF (pH 7.4): | 49.06 |
| ACD/KOC (pH 7.4): | 564.71 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 12.0±0.5 10-24cm3 |
| Surface Tension: | 25.3±3.0 dyne/cm |
| Molar Volume: | 117.4±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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 75.97 (Adapted Stein & Brown method) Melting Pt (deg C): -72.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 31.5 (Mean VP of Antoine & Grain methods) MP (exp database): -74 deg C BP (exp database): 104 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 116.2 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 352.75 mg/L 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: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.530E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -0.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.468 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2804 Biowin2 (Non-Linear Model) : 0.0144 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3600 (weeks-months) Biowin4 (Primary Survey Model) : 3.3098 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4543 Biowin6 (MITI Non-Linear Model): 0.1748 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3394 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): 3.97E+003 Pa (29.8 mm Hg) Log Koa (Koawin est ): 3.468 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.55E-010 Octanol/air (Koa) model: 7.21E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.73E-008 Mackay model : 6.04E-008 Octanol/air (Koa) model: 5.77E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.4348 E-12 cm3/molecule-sec Half-Life = 24.601 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.38E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 96.63 Log Koc: 1.985 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.158E-010 L/mol-sec Kb Half-Life at pH 8: 2.398E+007 years Kb Half-Life at pH 7: 2.398E+008 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.924 (BCF = 83.89) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 0.0214 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.181 hours Half-Life from Model Lake : 107.4 hours (4.474 days) Removal In Wastewater Treatment: Total removal: 89.76 percent Total biodegradation: 0.05 percent Total sludge adsorption: 6.34 percent Total to Air: 83.37 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 30.1 590 1000 Water 32.1 900 1000 Soil 36 1.8e+003 1000 Sediment 1.88 8.1e+003 0 Persistence Time: 246 hr
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