cystathionine C7H14N2O4S structure – Flashcards
Flashcard maker : Richard Molina
Contents
| Molecular Formula | C7H14N2O4S |
| Average mass | 222.262 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 481.0±45.0 °C at 760 mmHg |
| Flash Point | 244.7±28.7 °C |
| Molar Refractivity | 52.6±0.3 cm3 |
| Polarizability | 20.8±0.5 10-24cm3 |
| Surface Tension | 75.3±3.0 dyne/cm |
| Molar Volume | 155.4±3.0 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: | 1.4±0.1 g/cm3 |
| Boiling Point: | 481.0±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±2.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 81.7±6.0 kJ/mol |
| Flash Point: | 244.7±28.7 °C |
| Index of Refraction: | 1.592 |
| Molar Refractivity: | 52.6±0.3 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 6 |
| #Freely Rotating Bonds: | 7 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | -0.13 |
| ACD/LogD (pH 5.5): | -3.54 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -3.57 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 152 Å2 |
| Polarizability: | 20.8±0.5 10-24cm3 |
| Surface Tension: | 75.3±3.0 dyne/cm |
| Molar Volume: | 155.4±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) = -4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.58 (Adapted Stein & Brown method) Melting Pt (deg C): 298.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.34E-010 (Modified Grain method) MP (exp database): 312 dec deg C Subcooled liquid VP: 8.9E-007 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): 1e+006 log Kow used: -4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.28E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.562E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.80 (KowWin est) Log Kaw used: -16.757 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.957 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0948 Biowin2 (Non-Linear Model) : 0.9664 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4861 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3848 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5267 Biowin6 (MITI Non-Linear Model): 0.2494 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3105 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000119 Pa (8.9E-007 mm Hg) Log Koa (Koawin est ): 11.957 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0253 Octanol/air (Koa) model: 0.222 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.477 Mackay model : 0.669 Octanol/air (Koa) model: 0.947 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.3621 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.318 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.573 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 112.7 Log Koc: 2.052 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: -4.80 (estimated) Volatilization from Water: Henry LC: 4.28E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.039E+015 hours (8.497E+013 days) Half-Life from Model Lake : 2.225E+016 hours (9.27E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 6.57e-011 2.64 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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