trans-1,4-Dichlorobutene C4H6Cl2 structure – Flashcards
Flashcard maker : Henry Lowe
Contents
| Molecular Formula | C4H6Cl2 |
| Average mass | 124.996 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 155.5±0.0 °C at 760 mmHg |
| Flash Point | 54.4±0.0 °C |
| Molar Refractivity | 30.3±0.3 cm3 |
| Polarizability | 12.0±0.5 10-24cm3 |
| Surface Tension | 28.1±3.0 dyne/cm |
| Molar Volume | 110.9±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: | 155.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 3.9±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 37.6±3.0 kJ/mol |
| Flash Point: | 54.4±0.0 °C |
| Index of Refraction: | 1.459 |
| Molar Refractivity: | 30.3±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.97 |
| ACD/LogD (pH 5.5): | 2.06 |
| ACD/BCF (pH 5.5): | 21.82 |
| ACD/KOC (pH 5.5): | 316.17 |
| ACD/LogD (pH 7.4): | 2.06 |
| ACD/BCF (pH 7.4): | 21.82 |
| ACD/KOC (pH 7.4): | 316.17 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 12.0±0.5 10-24cm3 |
| Surface Tension: | 28.1±3.0 dyne/cm |
| Molar Volume: | 110.9±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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 157.35 (Adapted Stein & Brown method) Melting Pt (deg C): -52.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.57 (Mean VP of Antoine & Grain methods) MP (exp database): -48 deg C BP (exp database): 152.5 deg C VP (exp database): 4.09E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 580.2 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 850 mg/L (25 deg C) Exper. Ref: ALBANESE,V ET AL. (1987) Water Sol (Exper. database match) = 580 mg/L (25 deg C) Exper. Ref: ALBANESE,V ET AL. (1987) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 929.99 mg/L Wat Sol (Exper. database match) = 850.00 Exper. Ref: ALBANESE,V ET AL. (1987) Wat Sol (Exper. database match) = 580.00 Exper. Ref: ALBANESE,V ET AL. (1987) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-002 atm-m3/mole Group Method: 5.35E-004 atm-m3/mole Exper Database: 6.64E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.012E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -0.459 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.059 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4653 Biowin2 (Non-Linear Model) : 0.0779 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5766 (weeks-months) Biowin4 (Primary Survey Model) : 3.4662 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4537 Biowin6 (MITI Non-Linear Model): 0.1907 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7117 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): 545 Pa (4.09 mm Hg) Log Koa (Koawin est ): 3.059 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.5E-009 Octanol/air (Koa) model: 2.81E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.99E-007 Mackay model : 4.4E-007 Octanol/air (Koa) model: 2.25E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.2865 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 37.6762 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.856 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.407 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.070875 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.141750 E-17 cm3/molecule-sec [Trans-] Half-Life = 16.169 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 8.085 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 3.19E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 149 Log Koc: 2.173 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 = 1.301 (BCF = 20) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 0.000664 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.127 hours Half-Life from Model Lake : 116.9 hours (4.873 days) Removal In Wastewater Treatment: Total removal: 24.74 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.83 percent Total to Air: 21.83 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.7 7.56 1000 Water 23.9 900 1000 Soil 74.2 1.8e+003 1000 Sediment 0.236 8.1e+003 0 Persistence Time: 410 hr
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