Methyl thiocyanate C2H3NS structure – Flashcards
Flashcard maker : Roman Peck
Contents
| Molecular Formula | C2H3NS |
| Average mass | 73.117 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 123.1±3.0 °C at 760 mmHg |
| Flash Point | 38.3±0.0 °C |
| Molar Refractivity | 19.2±0.3 cm3 |
| Polarizability | 7.6±0.5 10-24cm3 |
| Surface Tension | 37.7±3.0 dyne/cm |
| Molar Volume | 68.9±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 123.1±3.0 °C at 760 mmHg |
| Vapour Pressure: | 13.6±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 36.1±3.0 kJ/mol |
| Flash Point: | 38.3±0.0 °C |
| Index of Refraction: | 1.470 |
| Molar Refractivity: | 19.2±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.44 |
| ACD/LogD (pH 5.5): | 0.76 |
| ACD/BCF (pH 5.5): | 2.22 |
| ACD/KOC (pH 5.5): | 61.58 |
| ACD/LogD (pH 7.4): | 0.76 |
| ACD/BCF (pH 7.4): | 2.22 |
| ACD/KOC (pH 7.4): | 61.58 |
| Polar Surface Area: | 49 Å2 |
| Polarizability: | 7.6±0.5 10-24cm3 |
| Surface Tension: | 37.7±3.0 dyne/cm |
| Molar Volume: | 68.9±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) = 0.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 139.97 (Adapted Stein & Brown method) Melting Pt (deg C): -46.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.78 (Mean VP of Antoine & Grain methods) MP (exp database): -5 deg C BP (exp database): 132.9 deg C VP (exp database): 1.21E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.22e+004 log Kow used: 0.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40474 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.38E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.623E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.73 (KowWin est) Log Kaw used: -2.747 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.477 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7127 Biowin2 (Non-Linear Model) : 0.8777 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0376 (weeks ) Biowin4 (Primary Survey Model) : 3.7423 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4950 Biowin6 (MITI Non-Linear Model): 0.6069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7565 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): 1.61E+003 Pa (12.1 mm Hg) Log Koa (Koawin est ): 3.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86E-009 Octanol/air (Koa) model: 7.36E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.72E-008 Mackay model : 1.49E-007 Octanol/air (Koa) model: 5.89E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.0608 E-12 cm3/molecule-sec Half-Life = 10.083 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.08E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.3 Log Koc: 0.919 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: 0.73 (estimated) Volatilization from Water: Henry LC: 4.38E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 12.3 hours Half-Life from Model Lake : 205.9 hours (8.579 days) Removal In Wastewater Treatment: Total removal: 4.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.74 percent Total to Air: 2.31 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 11.3 242 1000 Water 43 360 1000 Soil 45.7 720 1000 Sediment 0.0826 3.24e+003 0 Persistence Time: 318 hr
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