- Double-bond stereo
2,5-Dicyano-N-[(2E)-5-isopropyl-3,4-dimethyl-1,3-thiazol-2(3H)-ylidene]benzenesulfonamide
Cc1c(s/c(=N/S(=O)(=O)c2cc(ccc2C#N)C#N)/n1C)C(C)C
InChI=1S/C16H16N4O2S2/c1-10(2)15-11(3)20(4)16(23-15)19-24(21,22)14-7-12(8-17)5-6-13(14)9-18/h5-7,10H,1-4H3/b19-16+
DCWVQZINYPVHTH-KNTRCKAVSA-N
CSID:5006931, http://www.chemspider.com/Chemical-Structure.5006931.html (accessed 13:38, Apr 19, 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) = 1.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.44 (Adapted Stein & Brown method) Melting Pt (deg C): 219.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.25E-011 (Modified Grain method) Subcooled liquid VP: 1.11E-008 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): 252.8 log Kow used: 1.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.52206 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.735E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.24 (KowWin est) Log Kaw used: -10.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.575 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1899 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2379 (months ) Biowin4 (Primary Survey Model) : 3.1973 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2413 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0657 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): 1.48E-006 Pa (1.11E-008 mm Hg) Log Koa (Koawin est ): 11.575 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03 Octanol/air (Koa) model: 0.0923 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 0.881 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.3850 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.934 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.867E+004 Log Koc: 4.587 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 = 0.257 (BCF = 1.805) log Kow used: 1.24 (estimated) Volatilization from Water: Henry LC: 1.13E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.837E+008 hours (4.099E+007 days) Half-Life from Model Lake : 1.073E+010 hours (4.471E+008 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.00129 1.24 1000 Water 39.8 1.44e+003 1000 Soil 60.1 2.88e+003 1000 Sediment 0.091 1.3e+004 0 Persistence Time: 1.35e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight