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Diethyl {4-[4-(phenylsulfanyl)phenyl]-1,3-thiazol-2-yl}carbonodithioimidate
S(/C(=N/c1nc(cs1)c3ccc(Sc2ccccc2)cc3)SCC)CC
InChI=1S/C20H20N2S4/c1-3-23-20(24-4-2)22-19-21-18(14-25-19)15-10-12-17(13-11-15)26-16-8-6-5-7-9-16/h5-14H,3-4H2,1-2H3
AGWZZKBNMBSOBO-UHFFFAOYSA-N
CSID:9593515, http://www.chemspider.com/Chemical-Structure.9593515.html (accessed 07:51, Jul 7, 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) = 6.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.46 (Adapted Stein & Brown method) Melting Pt (deg C): 236.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.95E-012 (Modified Grain method) Subcooled liquid VP: 1.34E-009 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): 0.002607 log Kow used: 6.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.021148 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.78E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.461E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.99 (KowWin est) Log Kaw used: -11.497 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.487 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6773 Biowin2 (Non-Linear Model) : 0.2482 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3005 (weeks-months) Biowin4 (Primary Survey Model) : 3.2515 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3455 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0072 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): 1.79E-007 Pa (1.34E-009 mm Hg) Log Koa (Koawin est ): 18.487 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.8 Octanol/air (Koa) model: 7.53E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.5242 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.018 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.621E+007 Log Koc: 7.418 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 = 4.680 (BCF = 4.783e+004) log Kow used: 6.99 (estimated) Volatilization from Water: Henry LC: 7.78E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.536E+010 hours (6.4E+008 days) Half-Life from Model Lake : 1.676E+011 hours (6.982E+009 days) Removal In Wastewater Treatment: Total removal: 93.84 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.06 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 0.000277 6.04 1000 Water 1.79 900 1000 Soil 41.1 1.8e+003 1000 Sediment 57.1 8.1e+003 0 Persistence Time: 3.99e+003 hr
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