Try beta.chemspider
- Double-bond stereo
4-{(E)-[(Dimethylamino)methylene]amino}-N-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CN(C)/C=N/c1ccc(cc1)S(=O)(=O)N(C)c2nccs2
InChI=1S/C13H16N4O2S2/c1-16(2)10-15-11-4-6-12(7-5-11)21(18,19)17(3)13-14-8-9-20-13/h4-10H,1-3H3/b15-10+
YQMUNYGYFTVTIM-XNTDXEJSSA-N
CSID:2215860, http://www.chemspider.com/Chemical-Structure.2215860.html (accessed 07:25, Jul 9, 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) = 1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.77 (Adapted Stein & Brown method) Melting Pt (deg C): 189.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.51E-009 (Modified Grain method) Subcooled liquid VP: 4.98E-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): 2201 log Kow used: 1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2529.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.81E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.844E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (KowWin est) Log Kaw used: -10.808 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.698 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5931 Biowin2 (Non-Linear Model) : 0.1683 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4822 (weeks-months) Biowin4 (Primary Survey Model) : 3.3797 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2531 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1411 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): 6.64E-005 Pa (4.98E-007 mm Hg) Log Koa (Koawin est ): 12.698 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0452 Octanol/air (Koa) model: 1.22 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.62 Mackay model : 0.783 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.2088 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.320 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.702 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5227 Log Koc: 3.718 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 = 0.752 (BCF = 5.653) log Kow used: 1.89 (estimated) Volatilization from Water: Henry LC: 3.81E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.768E+009 hours (1.153E+008 days) Half-Life from Model Lake : 3.019E+010 hours (1.258E+009 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 1.24e-005 2.64 1000 Water 25.1 900 1000 Soil 74.8 1.8e+003 1000 Sediment 0.0859 8.1e+003 0 Persistence Time: 1.37e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight