Trivax C14H15NO2 structure – Flashcards
Flashcard maker : Tilly Wilkinson
| Molecular Formula | C14H15NO2 |
| Average mass | 229.274 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 302.2±42.0 °C at 760 mmHg |
| Flash Point | 136.6±27.9 °C |
| Molar Refractivity | 67.6±0.3 cm3 |
| Polarizability | 26.8±0.5 10-24cm3 |
| Surface Tension | 43.6±3.0 dyne/cm |
| Molar Volume | 199.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 302.2±42.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 54.2±3.0 kJ/mol |
| Flash Point: | 136.6±27.9 °C |
| Index of Refraction: | 1.591 |
| Molar Refractivity: | 67.6±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.16 |
| ACD/LogD (pH 5.5): | 3.09 |
| ACD/BCF (pH 5.5): | 130.72 |
| ACD/KOC (pH 5.5): | 1138.92 |
| ACD/LogD (pH 7.4): | 3.09 |
| ACD/BCF (pH 7.4): | 130.72 |
| ACD/KOC (pH 7.4): | 1138.93 |
| Polar Surface Area: | 42 Å2 |
| Polarizability: | 26.8±0.5 10-24cm3 |
| Surface Tension: | 43.6±3.0 dyne/cm |
| Molar Volume: | 199.9±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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.14 (Adapted Stein & Brown method) Melting Pt (deg C): 154.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.84E-007 (Modified Grain method) Subcooled liquid VP: 1.22E-005 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): 20.78 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.993 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.479E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -7.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.884 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1406 Biowin2 (Non-Linear Model) : 0.9975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4357 (weeks-months) Biowin4 (Primary Survey Model) : 3.5217 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3221 Biowin6 (MITI Non-Linear Model): 0.1564 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1061 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): 0.00163 Pa (1.22E-005 mm Hg) Log Koa (Koawin est ): 10.884 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00184 Octanol/air (Koa) model: 0.0188 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0625 Mackay model : 0.129 Octanol/air (Koa) model: 0.601 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.4080 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 889.7 Log Koc: 2.949 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 = 2.158 (BCF = 143.8) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 1.64E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.406E+005 hours (2.252E+004 days) Half-Life from Model Lake : 5.897E+006 hours (2.457E+005 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 0.0105 1.28 1000 Water 12.5 900 1000 Soil 86 1.8e+003 1000 Sediment 1.49 8.1e+003 0 Persistence Time: 1.63e+003 hr
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