1,2-Dichlorocyclobutane C4H6Cl2 structure – Flashcards
Flashcard maker : Killian Parsons
Molecular Formula | C4H6Cl2 |
Average mass | 124.996 Da |
Density | 1.3±0.1 g/cm3 |
Boiling Point | 133.7±0.0 °C at 760 mmHg |
Flash Point | 55.7±13.9 °C |
Molar Refractivity | 28.1±0.4 cm3 |
Polarizability | 11.2±0.5 10-24cm3 |
Surface Tension | 30.2±5.0 dyne/cm |
Molar Volume | 99.9±5.0 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: | 1.3±0.1 g/cm3 |
Boiling Point: | 133.7±0.0 °C at 760 mmHg |
Vapour Pressure: | 10.3±0.2 mmHg at 25°C |
Enthalpy of Vaporization: | 35.6±3.0 kJ/mol |
Flash Point: | 55.7±13.9 °C |
Index of Refraction: | 1.475 |
Molar Refractivity: | 28.1±0.4 cm3 |
#H bond acceptors: | 0 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 0 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 1.93 |
ACD/LogD (pH 5.5): | 2.16 |
ACD/BCF (pH 5.5): | 25.71 |
ACD/KOC (pH 5.5): | 355.58 |
ACD/LogD (pH 7.4): | 2.16 |
ACD/BCF (pH 7.4): | 25.71 |
ACD/KOC (pH 7.4): | 355.58 |
Polar Surface Area: | 0 Å2 |
Polarizability: | 11.2±0.5 10-24cm3 |
Surface Tension: | 30.2±5.0 dyne/cm |
Molar Volume: | 99.9±5.0 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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 125.36 (Adapted Stein & Brown method) Melting Pt (deg C): -54.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 12.3 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 633.1 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1129.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.43E-003 atm-m3/mole Group Method: 5.87E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.195E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (KowWin est) Log Kaw used: -0.414 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.964 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) : 0.4068 Biowin6 (MITI Non-Linear Model): 0.1046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6456 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): 1.52E+003 Pa (11.4 mm Hg) Log Koa (Koawin est ): 2.964 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E-009 Octanol/air (Koa) model: 2.26E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.13E-008 Mackay model : 1.58E-007 Octanol/air (Koa) model: 1.81E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.4144 E-12 cm3/molecule-sec Half-Life = 25.811 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.15E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 130.2 Log Koc: 2.115 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.131E-010 L/mol-sec Kb Half-Life at pH 8: 1.941E+008 years Kb Half-Life at pH 7: 1.941E+009 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.267 (BCF = 18.49) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 5.87E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 12.29 hours Half-Life from Model Lake : 227.8 hours (9.494 days) Removal In Wastewater Treatment: Total removal: 6.16 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 percent Total to Air: 2.98 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.72 619 1000 Water 20.4 900 1000 Soil 74.7 1.8e+003 1000 Sediment 0.183 8.1e+003 0 Persistence Time: 852 hr
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