1,2,3-Benzotriazole C6H5N3 structure – Flashcards
Flashcard maker : Paula Corcoran
Contents
| Molecular Formula | C6H5N3 |
| Average mass | 119.124 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 359.2±11.0 °C at 760 mmHg |
| Flash Point | 185.7±12.2 °C |
| Molar Refractivity | 34.7±0.3 cm3 |
| Polarizability | 13.8±0.5 10-24cm3 |
| Surface Tension | 74.0±3.0 dyne/cm |
| Molar Volume | 88.3±3.0 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: | 1.3±0.1 g/cm3 |
| Boiling Point: | 359.2±11.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 60.5±3.0 kJ/mol |
| Flash Point: | 185.7±12.2 °C |
| Index of Refraction: | 1.715 |
| Molar Refractivity: | 34.7±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.34 |
| ACD/LogD (pH 5.5): | 1.54 |
| ACD/BCF (pH 5.5): | 8.77 |
| ACD/KOC (pH 5.5): | 164.56 |
| ACD/LogD (pH 7.4): | 1.50 |
| ACD/BCF (pH 7.4): | 7.95 |
| ACD/KOC (pH 7.4): | 149.33 |
| Polar Surface Area: | 42 Å2 |
| Polarizability: | 13.8±0.5 10-24cm3 |
| Surface Tension: | 74.0±3.0 dyne/cm |
| Molar Volume: | 88.3±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) = 1.17 Log Kow (Exper. database match) = 1.44 Exper. Ref: Hansch,C et al. (1995) Log Kow (Exper. database match) = 1.44 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 297.25 (Adapted Stein & Brown method) Melting Pt (deg C): 85.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-005 (Modified Grain method) MP (exp database): 100 deg C BP (exp database): 350 deg C Subcooled liquid VP: 0.000132 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): 5957 log Kow used: 1.44 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.98e+004 mg/L (25 deg C) Exper. Ref: DAVIS,LN ET AL. (1977) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30294 mg/L Wat Sol (Exper. database match) = 19800.00 Exper. Ref: DAVIS,LN ET AL. (1977) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzotriazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.473E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.44 (exp database) Log Kaw used: -5.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6908 Biowin2 (Non-Linear Model) : 0.7887 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9359 (weeks ) Biowin4 (Primary Survey Model) : 3.6759 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3906 Biowin6 (MITI Non-Linear Model): 0.3935 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4544 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): 0.0176 Pa (0.000132 mm Hg) Log Koa (Koawin est ): 6.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00017 Octanol/air (Koa) model: 1.12E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00612 Mackay model : 0.0135 Octanol/air (Koa) model: 9E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.0000 E-12 cm3/molecule-sec Half-Life = 10.696 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 996.2 Log Koc: 2.998 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 = 0.409 (BCF = 2.563) log Kow used: 1.44 (expkow database) Volatilization from Water: Henry LC: 1.47E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4348 hours (181.2 days) Half-Life from Model Lake : 4.753E+004 hours (1980 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.12 257 1000 Water 32.4 360 1000 Soil 65.4 720 1000 Sediment 0.0747 3.24e+003 0 Persistence Time: 541 hr
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