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- Double-bond stereo
(5E)-5-(2,6-Difluorobenzylidene)-3-propyl-2-thioxo-4-imidazolidinone
CCCN1C(=O)/C(=C\c2c(cccc2F)F)/NC1=S
InChI=1S/C13H12F2N2OS/c1-2-6-17-12(18)11(16-13(17)19)7-8-9(14)4-3-5-10(8)15/h3-5,7H,2,6H2,1H3,(H,16,19)/b11-7+
QJZIBYHABYKDQE-YRNVUSSQSA-N
CSID:10992939, http://www.chemspider.com/Chemical-Structure.10992939.html (accessed 05:24, Jul 8, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.46 (Adapted Stein & Brown method) Melting Pt (deg C): 187.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-008 (Modified Grain method) Subcooled liquid VP: 6.01E-007 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): 14.34 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1232 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.108E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -7.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5865 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6530 (recalcitrant) Biowin4 (Primary Survey Model) : 3.8782 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2904 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6871 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): 8.01E-005 Pa (6.01E-007 mm Hg) Log Koa (Koawin est ): 10.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0374 Octanol/air (Koa) model: 0.011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.575 Mackay model : 0.75 Octanol/air (Koa) model: 0.468 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.1516 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.221 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.662 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1866 Log Koc: 3.271 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 = 2.037 (BCF = 108.8) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 1.94E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.071E+005 hours (2.113E+004 days) Half-Life from Model Lake : 5.532E+006 hours (2.305E+005 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 0.00669 2.06 1000 Water 5.49 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 0.687 3.89e+004 0 Persistence Time: 6.16e+003 hr
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