Tricyanic acid C3H3N3O3 structure – Flashcards
Flashcard maker : Ann Ricker
Contents
| Molecular Formula | C3H3N3O3 |
| Average mass | 129.074 Da |
| Density | 2.0±0.1 g/cm3 |
| Boiling Point | 793.4±43.0 °C at 760 mmHg |
| Flash Point | 433.6±28.2 °C |
| Molar Refractivity | 26.2±0.3 cm3 |
| Polarizability | 10.4±0.5 10-24cm3 |
| Surface Tension | 176.6±3.0 dyne/cm |
| Molar Volume | 64.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 2.0±0.1 g/cm3 |
| Boiling Point: | 793.4±43.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±2.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 119.4±3.0 kJ/mol |
| Flash Point: | 433.6±28.2 °C |
| Index of Refraction: | 1.748 |
| Molar Refractivity: | 26.2±0.3 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 3 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -1.41 |
| ACD/LogD (pH 5.5): | -5.35 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -5.61 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 99 Å2 |
| Polarizability: | 10.4±0.5 10-24cm3 |
| Surface Tension: | 176.6±3.0 dyne/cm |
| Molar Volume: | 64.4±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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.25 (Adapted Stein & Brown method) Melting Pt (deg C): 193.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.41E-011 (Modified Grain method) MP (exp database): 360 deg C Subcooled liquid VP: 3.06E-007 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): 1994 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1339.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.74E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.756E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -12.447 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.397 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6861 Biowin2 (Non-Linear Model) : 0.7642 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9139 (weeks ) Biowin4 (Primary Survey Model) : 3.6615 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3281 Biowin6 (MITI Non-Linear Model): 0.2314 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8361 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): 4.08E-005 Pa (3.06E-007 mm Hg) Log Koa (Koawin est ): 14.397 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0735 Octanol/air (Koa) model: 61.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.726 Mackay model : 0.855 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.0000 E-12 cm3/molecule-sec Half-Life = 3.565 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 42.784 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.791 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.06 Log Koc: 1.003 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 = 0.803 (BCF = 6.36) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 8.74E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.611E+010 hours (3.171E+009 days) Half-Life from Model Lake : 8.303E+011 hours (3.459E+010 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 7.54e-005 85.6 1000 Water 23.4 360 1000 Soil 76.6 720 1000 Sediment 0.0782 3.24e+003 0 Persistence Time: 704 hr
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