Azathioprine C9H7N7O2S structure – Flashcards
Flashcard maker : Marvel Brown
Contents
| Molecular Formula | C9H7N7O2S |
| Average mass | 277.263 Da |
| Density | 1.9±0.1 g/cm3 |
| Boiling Point | 685.7±55.0 °C at 760 mmHg |
| Flash Point | 368.5±31.5 °C |
| Molar Refractivity | 68.9±0.5 cm3 |
| Polarizability | 27.3±0.5 10-24cm3 |
| Surface Tension | 98.4±7.0 dyne/cm |
| Molar Volume | 145.4±7.0 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: | 1.9±0.1 g/cm3 |
| Boiling Point: | 685.7±55.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±2.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 96.9±3.0 kJ/mol |
| Flash Point: | 368.5±31.5 °C |
| Index of Refraction: | 1.924 |
| Molar Refractivity: | 68.9±0.5 cm3 |
| #H bond acceptors: | 9 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.67 |
| ACD/LogD (pH 5.5): | 0.01 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 24.17 |
| ACD/LogD (pH 7.4): | -0.04 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 21.47 |
| Polar Surface Area: | 143 Å2 |
| Polarizability: | 27.3±0.5 10-24cm3 |
| Surface Tension: | 98.4±7.0 dyne/cm |
| Molar Volume: | 145.4±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) = -0.09 Log Kow (Exper. database match) = 0.10 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.08 (Adapted Stein & Brown method) Melting Pt (deg C): 243.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-012 (Modified Grain method) MP (exp database): 243.5 deg C Subcooled liquid VP: 5.61E-010 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): 272.3 log Kow used: 0.10 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6532e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.64E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.229E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.10 (exp database) Log Kaw used: -12.967 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.067 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3105 Biowin2 (Non-Linear Model) : 0.0312 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4169 (weeks-months) Biowin4 (Primary Survey Model) : 3.3393 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2752 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2562 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): 7.48E-008 Pa (5.61E-010 mm Hg) Log Koa (Koawin est ): 13.067 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 40.1 Octanol/air (Koa) model: 2.86 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.8993 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.633 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 93.28 Log Koc: 1.970 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 = 0.500 (BCF = 3.162) log Kow used: 0.10 (expkow database) Volatilization from Water: Henry LC: 2.64E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.693E+011 hours (1.539E+010 days) Half-Life from Model Lake : 4.028E+012 hours (1.679E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 9.44e-005 1.27 1000 Water 45.6 900 1000 Soil 54.3 1.8e+003 1000 Sediment 0.0886 8.1e+003 0 Persistence Time: 983 hr
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