Try beta.chemspider
3-Isopropyl-2-thioxo-1,3-thiazolidin-4-one
CC(C)N1C(=O)CSC1=S
InChI=1S/C6H9NOS2/c1-4(2)7-5(8)3-10-6(7)9/h4H,3H2,1-2H3
RDTCWIVFHBFWAI-UHFFFAOYSA-N
CSID:1476338, http://www.chemspider.com/Chemical-Structure.1476338.html (accessed 02:50, May 6, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 349.18 (Adapted Stein & Brown method) Melting Pt (deg C): 118.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-005 (Modified Grain method) Subcooled liquid VP: 0.000138 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): 4.623e+004 log Kow used: 0.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1063e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.131E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.12 (KowWin est) Log Kaw used: -5.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.504 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8743 Biowin2 (Non-Linear Model) : 0.9613 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7576 (weeks ) Biowin4 (Primary Survey Model) : 3.8003 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2872 Biowin6 (MITI Non-Linear Model): 0.1866 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1768 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): 0.0184 Pa (0.000138 mm Hg) Log Koa (Koawin est ): 5.504 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000163 Octanol/air (Koa) model: 7.83E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00585 Mackay model : 0.0129 Octanol/air (Koa) model: 6.27E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.4855 E-12 cm3/molecule-sec Half-Life = 0.375 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.506 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00937 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.16 Log Koc: 1.048 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: 0.12 (estimated) Volatilization from Water: Henry LC: 1.01E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7676 hours (319.8 days) Half-Life from Model Lake : 8.384E+004 hours (3494 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.794 9.01 1000 Water 44.4 360 1000 Soil 54.7 720 1000 Sediment 0.0822 3.24e+003 0 Persistence Time: 398 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight