N-Sulfinylmethanamine CH3NOS structure – Flashcards
Flashcard maker : Julie Noel
| Molecular Formula | CH3NOS |
| Average mass | 77.106 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 62.8±13.0 °C at 760 mmHg |
| Flash Point | -8.2±19.8 °C |
| Molar Refractivity | 18.7±0.5 cm3 |
| Polarizability | 7.4±0.5 10-24cm3 |
| Surface Tension | 41.4±7.0 dyne/cm |
| Molar Volume | 63.2±7.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 62.8±13.0 °C at 760 mmHg |
| Vapour Pressure: | 187.9±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 29.2±3.0 kJ/mol |
| Flash Point: | -8.2±19.8 °C |
| Index of Refraction: | 1.503 |
| Molar Refractivity: | 18.7±0.5 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: |
| ACD/LogP: | |
| ACD/LogD (pH 5.5): | |
| ACD/BCF (pH 5.5): | |
| ACD/KOC (pH 5.5): | |
| ACD/LogD (pH 7.4): | |
| ACD/BCF (pH 7.4): | |
| ACD/KOC (pH 7.4): | |
| Polar Surface Area: | 29 Å2 |
| Polarizability: | 7.4±0.5 10-24cm3 |
| Surface Tension: | 41.4±7.0 dyne/cm |
| Molar Volume: | 63.2±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) = 0.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 137.40 (Adapted Stein & Brown method) Melting Pt (deg C): -44.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.16 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7.105e+004 log Kow used: 0.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65314 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.022E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7108 Biowin2 (Non-Linear Model) : 0.8715 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0288 (weeks ) Biowin4 (Primary Survey Model) : 3.7365 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4832 Biowin6 (MITI Non-Linear Model): 0.5791 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): 879 Pa (6.59 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.41E-009 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.23E-007 Mackay model : 2.73E-007 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.1360 E-12 cm3/molecule-sec Half-Life = 78.647 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.98E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.513 Log Koc: 0.741 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: 0.32 (estimated) Volatilization from Water: Henry LC: 1.02E-005 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 51.18 hours (2.133 days) Half-Life from Model Lake : 632 hours (26.33 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.57 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 9.79 1.89e+003 1000 Water 43.8 360 1000 Soil 46.3 720 1000 Sediment 0.0817 3.24e+003 0 Persistence Time: 365 hr
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