Try beta.chemspider
- Double-bond stereo
(2E)-N-(5-{[2-(Cyclohexylamino)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-3-phenylacrylamide
c1ccc(cc1)/C=C/C(=O)Nc2nnc(s2)SCC(=O)NC3CCCCC3
InChI=1S/C19H22N4O2S2/c24-16(12-11-14-7-3-1-4-8-14)21-18-22-23-19(27-18)26-13-17(25)20-15-9-5-2-6-10-15/h1,3-4,7-8,11-12,15H,2,5-6,9-10,13H2,(H,20,25)(H,21,22,24)/b12-11+
UDCSMJZMQBOVML-VAWYXSNFSA-N
CSID:1084487, http://www.chemspider.com/Chemical-Structure.1084487.html (accessed 01:02, Jun 1, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 675.70 (Adapted Stein & Brown method) Melting Pt (deg C): 294.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.4E-016 (Modified Grain method) Subcooled liquid VP: 7.44E-013 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): 7.634 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 243.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.134E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -16.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.347 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1043 Biowin2 (Non-Linear Model) : 0.9887 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2232 (months ) Biowin4 (Primary Survey Model) : 3.6827 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0182 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2403 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): 9.92E-011 Pa (7.44E-013 mm Hg) Log Koa (Koawin est ): 19.347 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.02E+004 Octanol/air (Koa) model: 5.46E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.3359 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 54.9959 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.452 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.334 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 2809 Log Koc: 3.449 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 = 1.633 (BCF = 42.96) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 1.18E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.955E+014 hours (4.148E+013 days) Half-Life from Model Lake : 1.086E+016 hours (4.525E+014 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 1.56e-005 4.13 1000 Water 10.6 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.284 1.3e+004 0 Persistence Time: 2.69e+003 hr
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