Try beta.chemspider
1-[2-(1,3,4-Thiadiazol-2-ylsulfanyl)propanoyl]-2-imidazolidinone
CC(C(=O)N1CCNC1=O)Sc2nncs2
InChI=1S/C8H10N4O2S2/c1-5(16-8-11-10-4-15-8)6(13)12-3-2-9-7(12)14/h4-5H,2-3H2,1H3,(H,9,14)
ZMMWOZMCGJKJCW-UHFFFAOYSA-N
CSID:16896770, http://www.chemspider.com/Chemical-Structure.16896770.html (accessed 06:46, Jul 9, 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) = -0.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.64 (Adapted Stein & Brown method) Melting Pt (deg C): 208.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.02E-010 (Modified Grain method) Subcooled liquid VP: 4.46E-008 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): 3438 log Kow used: -0.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1432.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.963E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.61 (KowWin est) Log Kaw used: -14.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.504 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6246 Biowin2 (Non-Linear Model) : 0.3409 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6283 (weeks-months) Biowin4 (Primary Survey Model) : 3.4751 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0589 Biowin6 (MITI Non-Linear Model): 0.0119 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2552 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): 5.95E-006 Pa (4.46E-008 mm Hg) Log Koa (Koawin est ): 13.504 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.504 Octanol/air (Koa) model: 7.83 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.948 Mackay model : 0.976 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.4213 E-12 cm3/molecule-sec Half-Life = 0.438 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.256 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 57.69 Log Koc: 1.761 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: -0.61 (estimated) Volatilization from Water: Henry LC: 1.88E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.005E+012 hours (2.086E+011 days) Half-Life from Model Lake : 5.46E+013 hours (2.275E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 7.46e-008 10.5 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
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