Try beta.chemspider
1-(4-Ethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)-2,5-pyrrolidinedione
CCOc1ccc(cc1)N2C(=O)CC(C2=O)Sc3[nH]ncn3
InChI=1S/C14H14N4O3S/c1-2-21-10-5-3-9(4-6-10)18-12(19)7-11(13(18)20)22-14-15-8-16-17-14/h3-6,8,11H,2,7H2,1H3,(H,15,16,17)
SUWSYCDPBOIRII-UHFFFAOYSA-N
CSID:2378929, http://www.chemspider.com/Chemical-Structure.2378929.html (accessed 23:11, Apr 26, 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) = 0.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.66 (Adapted Stein & Brown method) Melting Pt (deg C): 250.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.34E-013 (Modified Grain method) Subcooled liquid VP: 2.35E-010 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): 313.4 log Kow used: 0.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 755.92 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.20E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.115E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.21 (KowWin est) Log Kaw used: -12.596 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.806 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7279 Biowin2 (Non-Linear Model) : 0.6762 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4375 (weeks-months) Biowin4 (Primary Survey Model) : 3.4656 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0834 Biowin6 (MITI Non-Linear Model): 0.0150 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4028 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): 3.13E-008 Pa (2.35E-010 mm Hg) Log Koa (Koawin est ): 12.806 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 95.7 Octanol/air (Koa) model: 1.57 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.1428 E-12 cm3/molecule-sec Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.666 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1831 Log Koc: 3.263 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: 0.21 (estimated) Volatilization from Water: Henry LC: 6.2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.685E+011 hours (7.02E+009 days) Half-Life from Model Lake : 1.838E+012 hours (7.659E+010 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 0.000546 5.33 1000 Water 45.4 900 1000 Soil 54.5 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 986 hr
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