1-Methylbenzotriazole C7H7N3 structure – Flashcards
Flashcard maker : Patrick Thompson
| Molecular Formula | C7H7N3 |
| Average mass | 133.151 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 270.5±9.0 °C at 760 mmHg |
| Flash Point | 117.4±18.7 °C |
| Molar Refractivity | 39.6±0.5 cm3 |
| Polarizability | 15.7±0.5 10-24cm3 |
| Surface Tension | 47.0±7.0 dyne/cm |
| Molar Volume | 107.4±7.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted 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: | 270.5±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 48.8±3.0 kJ/mol |
| Flash Point: | 117.4±18.7 °C |
| Index of Refraction: | 1.659 |
| Molar Refractivity: | 39.6±0.5 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.06 |
| ACD/LogD (pH 5.5): | 1.31 |
| ACD/BCF (pH 5.5): | 5.79 |
| ACD/KOC (pH 5.5): | 122.30 |
| ACD/LogD (pH 7.4): | 1.31 |
| ACD/BCF (pH 7.4): | 5.79 |
| ACD/KOC (pH 7.4): | 122.31 |
| Polar Surface Area: | 31 Å2 |
| Polarizability: | 15.7±0.5 10-24cm3 |
| Surface Tension: | 47.0±7.0 dyne/cm |
| Molar Volume: | 107.4±7.0 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) = 1.14 Log Kow (Exper. database match) = 1.13 Exper. Ref: Hansch,C & Leo,A (1985) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 251.97 (Adapted Stein & Brown method) Melting Pt (deg C): 64.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00393 (Modified Grain method) MP (exp database): 64.5 deg C BP (exp database): 270.5 deg C Subcooled liquid VP: 0.00921 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): 9682 log Kow used: 1.13 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16160 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.13E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.111E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.13 (exp database) Log Kaw used: -3.893 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.023 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6842 Biowin2 (Non-Linear Model) : 0.7536 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9049 (weeks ) Biowin4 (Primary Survey Model) : 3.6556 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3493 Biowin6 (MITI Non-Linear Model): 0.3061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3748 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): 1.23 Pa (0.00921 mm Hg) Log Koa (Koawin est ): 5.023 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.44E-006 Octanol/air (Koa) model: 2.59E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.82E-005 Mackay model : 0.000195 Octanol/air (Koa) model: 2.07E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.1360 E-12 cm3/molecule-sec Half-Life = 9.415 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 112.986 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000142 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1647 Log Koc: 3.217 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 = 0.170 (BCF = 1.479) log Kow used: 1.13 (expkow database) Volatilization from Water: Henry LC: 3.13E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 217 hours (9.043 days) Half-Life from Model Lake : 2464 hours (102.7 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 percent Total to Air: 0.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.47 226 1000 Water 40.2 360 1000 Soil 53.2 720 1000 Sediment 0.083 3.24e+003 0 Persistence Time: 395 hr
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