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- Double-bond stereo
(2E)-(3,5-Diphenyl-1,3,4-thiadiazol-2(3H)-ylidene)(phenyl)ethanethial
S=CC(=C1/S/C(=N\N1c2ccccc2)c3ccccc3)/c4ccccc4
InChI=1S/C22H16N2S2/c25-16-20(17-10-4-1-5-11-17)22-24(19-14-8-3-9-15-19)23-21(26-22)18-12-6-2-7-13-18/h1-16H/b22-20-
BILOQJOOPQIZLU-XDOYNYLZSA-N
CSID:5643979, http://www.chemspider.com/Chemical-Structure.5643979.html (accessed 10:13, Jul 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) = 6.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.05 (Adapted Stein & Brown method) Melting Pt (deg C): 200.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-009 (Modified Grain method) Subcooled liquid VP: 1.17E-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): 0.02063 log Kow used: 6.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014079 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.68E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.849E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.25 (KowWin est) Log Kaw used: -3.823 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.073 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9545 Biowin2 (Non-Linear Model) : 0.9576 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4420 (weeks-months) Biowin4 (Primary Survey Model) : 3.3250 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3235 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1067 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): 1.56E-005 Pa (1.17E-007 mm Hg) Log Koa (Koawin est ): 10.073 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.192 Octanol/air (Koa) model: 0.0029 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.874 Mackay model : 0.939 Octanol/air (Koa) model: 0.189 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.3774 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.266 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.899E+005 Log Koc: 5.462 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 = 4.116 (BCF = 1.305e+004) log Kow used: 6.25 (estimated) Volatilization from Water: Henry LC: 3.68E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 309 hours (12.88 days) Half-Life from Model Lake : 3533 hours (147.2 days) Removal In Wastewater Treatment: Total removal: 92.97 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.20 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 0.0189 1.12 1000 Water 3.18 900 1000 Soil 33.3 1.8e+003 1000 Sediment 63.5 8.1e+003 0 Persistence Time: 2.7e+003 hr
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