1,3-DICHLOROBUTANE C4H8Cl2 structure – Flashcards
Flashcard maker : Briley Leonard
| Molecular Formula | C4H8Cl2 |
| Average mass | 127.012 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 134.0±0.0 °C at 760 mmHg |
| Flash Point | 30.6±0.0 °C |
| Molar Refractivity | 30.2±0.3 cm3 |
| Polarizability | 12.0±0.5 10-24cm3 |
| Surface Tension | 25.9±3.0 dyne/cm |
| Molar Volume | 117.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 134.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 10.2±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 35.6±3.0 kJ/mol |
| Flash Point: | 30.6±0.0 °C |
| Index of Refraction: | 1.427 |
| Molar Refractivity: | 30.2±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.35 |
| ACD/LogD (pH 5.5): | 2.48 |
| ACD/BCF (pH 5.5): | 44.97 |
| ACD/KOC (pH 5.5): | 530.63 |
| ACD/LogD (pH 7.4): | 2.48 |
| ACD/BCF (pH 7.4): | 44.97 |
| ACD/KOC (pH 7.4): | 530.63 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 12.0±0.5 10-24cm3 |
| Surface Tension: | 25.9±3.0 dyne/cm |
| Molar Volume: | 117.7±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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 124.70 (Adapted Stein & Brown method) Melting Pt (deg C): -67.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.35 (Mean VP of Antoine & Grain methods) BP (exp database): 134 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 431.5 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 715.88 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: 4.45E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.234E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -0.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.798 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) : 0.3850 Biowin6 (MITI Non-Linear Model): 0.1624 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6133 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): 1.03E+003 Pa (7.71 mm Hg) Log Koa (Koawin est ): 2.798 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.92E-009 Octanol/air (Koa) model: 1.54E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.05E-007 Mackay model : 2.33E-007 Octanol/air (Koa) model: 1.23E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.5133 E-12 cm3/molecule-sec Half-Life = 7.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 84.815 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.69E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 124.9 Log Koc: 2.096 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.904E-011 L/mol-sec Kb Half-Life at pH 8: 1.153E+009 years Kb Half-Life at pH 7: 1.153E+010 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.410 (BCF = 25.71) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 0.000445 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.633 hours Half-Life from Model Lake : 123.2 hours (5.134 days) Removal In Wastewater Treatment: Total removal: 19.76 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.49 percent Total to Air: 16.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.63 170 1000 Water 17.9 900 1000 Soil 74.3 1.8e+003 1000 Sediment 0.233 8.1e+003 0 Persistence Time: 596 hr
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