Cyanogen chloride CClN structure – Flashcards
Flashcard maker : Ben Stevenson
Contents
| Molecular Formula | CClN |
| Average mass | 61.470 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 13.8±9.0 °C at 760 mmHg |
| Flash Point | -37.5±13.0 °C |
| Molar Refractivity | 11.4±0.3 cm3 |
| Polarizability | 4.5±0.5 10-24cm3 |
| Surface Tension | 32.2±3.0 dyne/cm |
| Molar Volume | 49.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 13.8±9.0 °C at 760 mmHg |
| Vapour Pressure: | 1150.3±0.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 26.1±3.0 kJ/mol |
| Flash Point: | -37.5±13.0 °C |
| Index of Refraction: | 1.377 |
| Molar Refractivity: | 11.4±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.68 |
| ACD/LogD (pH 5.5): | 0.82 |
| ACD/BCF (pH 5.5): | 2.45 |
| ACD/KOC (pH 5.5): | 66.19 |
| ACD/LogD (pH 7.4): | 0.82 |
| ACD/BCF (pH 7.4): | 2.45 |
| ACD/KOC (pH 7.4): | 66.19 |
| Polar Surface Area: | 24 Å2 |
| Polarizability: | 4.5±0.5 10-24cm3 |
| Surface Tension: | 32.2±3.0 dyne/cm |
| Molar Volume: | 49.8±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) = -0.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 84.25 (Adapted Stein & Brown method) Melting Pt (deg C): -70.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 73 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.581e+005 log Kow used: -0.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6061e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: 2.45E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.735E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7183 Biowin2 (Non-Linear Model) : 0.8943 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0633 (weeks ) Biowin4 (Primary Survey Model) : 3.7590 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5293 Biowin6 (MITI Non-Linear Model): 0.6794 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8361 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.39E+003 Pa (70.4 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.2E-010 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.15E-008 Mackay model : 2.56E-008 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec Half-Life = ------- Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.86E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.5 Log Koc: 0.653 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 = 0.500 (BCF = 3.162) log Kow used: -0.38 (estimated) Volatilization from Water: Henry LC: 0.0245 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 0.8188 hours (49.13 min) Half-Life from Model Lake : 74.67 hours (3.111 days) Removal In Wastewater Treatment: Total removal: 90.51 percent Total biodegradation: 0.02 percent Total sludge adsorption: 0.39 percent Total to Air: 90.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 56.2 1e+005 1000 Water 42.6 360 1000 Soil 1.15 720 1000 Sediment 0.0782 3.24e+003 0 Persistence Time: 145 hr
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