Dichlone C10H4Cl2O2 structure – Flashcards
Flashcard maker : Cindy Krause
Contents
| Molecular Formula | C10H4Cl2O2 |
| Average mass | 227.044 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 304.0±42.0 °C at 760 mmHg |
| Flash Point | 127.5±28.5 °C |
| Molar Refractivity | 52.6±0.4 cm3 |
| Polarizability | 20.8±0.5 10-24cm3 |
| Surface Tension | 55.4±5.0 dyne/cm |
| Molar Volume | 147.0±5.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.5±0.1 g/cm3 |
| Boiling Point: | 304.0±42.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 54.4±3.0 kJ/mol |
| Flash Point: | 127.5±28.5 °C |
| Index of Refraction: | 1.634 |
| Molar Refractivity: | 52.6±0.4 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.35 |
| ACD/LogD (pH 5.5): | 2.54 |
| ACD/BCF (pH 5.5): | 50.29 |
| ACD/KOC (pH 5.5): | 574.87 |
| ACD/LogD (pH 7.4): | 2.54 |
| ACD/BCF (pH 7.4): | 50.29 |
| ACD/KOC (pH 7.4): | 574.87 |
| Polar Surface Area: | 34 Å2 |
| Polarizability: | 20.8±0.5 10-24cm3 |
| Surface Tension: | 55.4±5.0 dyne/cm |
| Molar Volume: | 147.0±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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.93 (Adapted Stein & Brown method) Melting Pt (deg C): 115.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.94E-006 (Modified Grain method) MP (exp database): 195 deg C Subcooled liquid VP: 0.000241 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 173.8 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.1 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.656 mg/L Wat Sol (Exper. database match) = 0.10 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.773E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -7.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4303 Biowin2 (Non-Linear Model) : 0.0079 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3061 (weeks-months) Biowin4 (Primary Survey Model) : 3.2745 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3072 Biowin6 (MITI Non-Linear Model): 0.0407 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3587 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): 0.0321 Pa (0.000241 mm Hg) Log Koa (Koawin est ): 10.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.34E-005 Octanol/air (Koa) model: 0.00263 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00336 Mackay model : 0.00741 Octanol/air (Koa) model: 0.174 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.3435 E-12 cm3/molecule-sec Half-Life = 7.962 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 95.539 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003579 E-17 cm3/molecule-sec Half-Life = 320.239 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00539 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 22.09 Log Koc: 1.344 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 = 0.497 (BCF = 3.14) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 1.02E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.649E+005 hours (3.604E+004 days) Half-Life from Model Lake : 9.436E+006 hours (3.931E+005 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00839 186 1000 Water 14.8 900 1000 Soil 85.1 1.8e+003 1000 Sediment 0.161 8.1e+003 0 Persistence Time: 1.69e+003 hr
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