Rhodanine C3H3NOS2 structure – Flashcards
Flashcard maker : Alexander Barker
Contents
| Molecular Formula | C3H3NOS2 |
| Average mass | 133.192 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | |
| Flash Point | |
| Molar Refractivity | 32.8±0.4 cm3 |
| Polarizability | 13.0±0.5 10-24cm3 |
| Surface Tension | 83.3±5.0 dyne/cm |
| Molar Volume | 83.7±5.0 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: | 1.6±0.1 g/cm3 |
| Boiling Point: | |
| Vapour Pressure: | |
| Enthalpy of Vaporization: | |
| Flash Point: | |
| Index of Refraction: | 1.712 |
| Molar Refractivity: | 32.8±0.4 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.06 |
| ACD/LogD (pH 5.5): | 0.29 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 20.85 |
| ACD/LogD (pH 7.4): | -1.04 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 86 Å2 |
| Polarizability: | 13.0±0.5 10-24cm3 |
| Surface Tension: | 83.3±5.0 dyne/cm |
| Molar Volume: | 83.7±5.0 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) = -1.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.02 (Adapted Stein & Brown method) Melting Pt (deg C): 126.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-006 (Modified Grain method) MP (exp database): 170 deg C Subcooled liquid VP: 0.000106 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): 6.434e+005 log Kow used: -1.00 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2250 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 2250.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.179E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.00 (KowWin est) Log Kaw used: -5.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.972 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8943 Biowin2 (Non-Linear Model) : 0.9783 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8506 (weeks ) Biowin4 (Primary Survey Model) : 3.8610 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4623 Biowin6 (MITI Non-Linear Model): 0.4510 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1482 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): 0.0141 Pa (0.000106 mm Hg) Log Koa (Koawin est ): 4.972 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000212 Octanol/air (Koa) model: 2.3E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00761 Mackay model : 0.0167 Octanol/air (Koa) model: 1.84E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.6969 E-12 cm3/molecule-sec Half-Life = 1.000 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.999 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.886 Log Koc: 0.460 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: -1.00 (estimated) Volatilization from Water: Henry LC: 2.61E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.589E+004 hours (1079 days) Half-Life from Model Lake : 2.825E+005 hours (1.177E+004 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 0.511 24 1000 Water 40.6 360 1000 Soil 58.8 720 1000 Sediment 0.0744 3.24e+003 0 Persistence Time: 512 hr
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