Intepirdine C19H19N3O2S structure – Flashcards
Flashcard maker : Mary Moore
| Molecular Formula | C19H19N3O2S |
| Average mass | 353.438 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 608.3±45.0 °C at 760 mmHg |
| Flash Point | 321.7±28.7 °C |
| Molar Refractivity | 99.6±0.4 cm3 |
| Polarizability | 39.5±0.5 10-24cm3 |
| Surface Tension | 54.0±3.0 dyne/cm |
| Molar Volume | 273.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 608.3±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 90.4±3.0 kJ/mol |
| Flash Point: | 321.7±28.7 °C |
| Index of Refraction: | 1.649 |
| Molar Refractivity: | 99.6±0.4 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.10 |
| ACD/LogD (pH 5.5): | -0.41 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | 1.19 |
| ACD/BCF (pH 7.4): | 2.50 |
| ACD/KOC (pH 7.4): | 31.20 |
| Polar Surface Area: | 71 Å2 |
| Polarizability: | 39.5±0.5 10-24cm3 |
| Surface Tension: | 54.0±3.0 dyne/cm |
| Molar Volume: | 273.4±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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.01 (Adapted Stein & Brown method) Melting Pt (deg C): 225.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.76E-011 (Modified Grain method) Subcooled liquid VP: 5.33E-009 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): 133.4 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3769.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.69E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.311E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -14.563 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.673 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6559 Biowin2 (Non-Linear Model) : 0.2101 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2098 (months ) Biowin4 (Primary Survey Model) : 3.0980 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2298 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2777 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): 7.11E-007 Pa (5.33E-009 mm Hg) Log Koa (Koawin est ): 17.673 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.22 Octanol/air (Koa) model: 1.16E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.6736 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.960 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.96E+005 Log Koc: 5.598 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 = 1.693 (BCF = 49.32) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 6.69E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.645E+013 hours (6.855E+011 days) Half-Life from Model Lake : 1.795E+014 hours (7.479E+012 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 8.34e-008 1.92 1000 Water 10.2 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.334 1.3e+004 0 Persistence Time: 2.72e+003 hr
Click to predict properties on the Chemicalize site
