Cyanazine C9H13ClN6 structure – Flashcards
Flashcard maker : Niamh Mitchell
| Molecular Formula | C9H13ClN6 |
| Average mass | 240.693 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 442.4±47.0 °C at 760 mmHg |
| Flash Point | 221.4±29.3 °C |
| Molar Refractivity | 63.1±0.3 cm3 |
| Polarizability | 25.0±0.5 10-24cm3 |
| Surface Tension | 63.2±3.0 dyne/cm |
| Molar Volume | 179.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 442.4±47.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 70.0±3.0 kJ/mol |
| Flash Point: | 221.4±29.3 °C |
| Index of Refraction: | 1.620 |
| Molar Refractivity: | 63.1±0.3 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.19 |
| ACD/LogD (pH 5.5): | 2.30 |
| ACD/BCF (pH 5.5): | 32.94 |
| ACD/KOC (pH 5.5): | 424.62 |
| ACD/LogD (pH 7.4): | 2.30 |
| ACD/BCF (pH 7.4): | 32.95 |
| ACD/KOC (pH 7.4): | 424.69 |
| Polar Surface Area: | 87 Å2 |
| Polarizability: | 25.0±0.5 10-24cm3 |
| Surface Tension: | 63.2±3.0 dyne/cm |
| Molar Volume: | 179.4±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) = 2.51 Log Kow (Exper. database match) = 2.22 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 369.47 (Adapted Stein & Brown method) Melting Pt (deg C): 151.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-006 (Modified Grain method) MP (exp database): 168 deg C VP (exp database): 1.38E-07 mm Hg at 25 deg C Subcooled liquid VP: 3.58E-006 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 183.8 log Kow used: 2.22 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 170 mg/L (25 deg C) Exper. Ref: WAUCHOPE,RD ET AL. (1991A) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 96.393 mg/L Wat Sol (Exper. database match) = 170.00 Exper. Ref: WAUCHOPE,RD ET AL. (1991A) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-012 atm-m3/mole Group Method: Incomplete Exper Database: 2.96E-12 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.619E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (exp database) Log Kaw used: -9.917 (exp database) Log Koa (KOAWIN v1.10 estimate): 12.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1156 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6504 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8422 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0064 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7470 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): 0.000477 Pa (3.58E-006 mm Hg) Log Koa (Koawin est ): 12.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00628 Octanol/air (Koa) model: 0.337 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.185 Mackay model : 0.335 Octanol/air (Koa) model: 0.964 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.3056 E-12 cm3/molecule-sec Half-Life = 1.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.793 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.26 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 123.8 Log Koc: 2.093 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 = 0.689 (BCF = 4.891) log Kow used: 2.22 (expkow database) Volatilization from Water: Henry LC: 2.96E-012 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3.069E+008 hours (1.279E+007 days) Half-Life from Model Lake : 3.348E+009 hours (1.395E+008 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 1.13e-005 27.6 1000 Water 17.8 4.32e+003 1000 Soil 82.2 8.64e+003 1000 Sediment 0.0978 3.89e+004 0 Persistence Time: 3.68e+003 hr
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