Thioacetamide C2H5NS structure – Flashcards
Flashcard maker : Deloris Connelly
Contents
| Molecular Formula | C2H5NS |
| Average mass | 75.133 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 111.7±23.0 °C at 760 mmHg |
| Flash Point | 21.4±22.6 °C |
| Molar Refractivity | 22.1±0.3 cm3 |
| Polarizability | 8.8±0.5 10-24cm3 |
| Surface Tension | 50.6±3.0 dyne/cm |
| Molar Volume | 70.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 111.7±23.0 °C at 760 mmHg |
| Vapour Pressure: | 22.5±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 35.0±3.0 kJ/mol |
| Flash Point: | 21.4±22.6 °C |
| Index of Refraction: | 1.543 |
| Molar Refractivity: | 22.1±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.26 |
| ACD/LogD (pH 5.5): | -0.16 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 19.39 |
| ACD/LogD (pH 7.4): | -0.16 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 19.40 |
| Polar Surface Area: | 58 Å2 |
| Polarizability: | 8.8±0.5 10-24cm3 |
| Surface Tension: | 50.6±3.0 dyne/cm |
| Molar Volume: | 70.2±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) = -0.83 Log Kow (Exper. database match) = -0.26 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 120.72 (Adapted Stein & Brown method) Melting Pt (deg C): -21.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8 (Modified Grain method) MP (exp database): 115.5 deg C Subcooled liquid VP: 14.1 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): 2.223e+005 log Kow used: -0.26 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.63e+005 mg/L (25 deg C) Exper. Ref: MERCK INDEX (1983) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6157e+005 mg/L Wat Sol (Exper. database match) = 163000.00 Exper. Ref: MERCK INDEX (1983) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.44E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.004E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.26 (exp database) Log Kaw used: -3.580 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.320 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9219 Biowin2 (Non-Linear Model) : 0.9904 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9789 (weeks ) Biowin4 (Primary Survey Model) : 3.9448 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6157 Biowin6 (MITI Non-Linear Model): 0.7794 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1886 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): 1.88E+003 Pa (14.1 mm Hg) Log Koa (Koawin est ): 3.320 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E-009 Octanol/air (Koa) model: 5.13E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.76E-008 Mackay model : 1.28E-007 Octanol/air (Koa) model: 4.1E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.1673 E-12 cm3/molecule-sec Half-Life = 0.505 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.064 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.26E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.782 Log Koc: 0.444 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: -0.26 (expkow database) Volatilization from Water: Henry LC: 6.44E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 79.69 hours (3.32 days) Half-Life from Model Lake : 942 hours (39.25 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.36 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.72 12.1 1000 Water 47.9 360 1000 Soil 50.3 720 1000 Sediment 0.0881 3.24e+003 0 Persistence Time: 329 hr
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