Try beta.chemspider
- Double-bond stereo
(4Z)-4-(4-Chloro-3-nitrobenzylidene)-2-(ethylsulfanyl)-1,3-thiazol-5(4H)-one
CCSC1=N/C(=C\c2ccc(c(c2)[N+](=O)[O-])Cl)/C(=O)S1
InChI=1S/C12H9ClN2O3S2/c1-2-19-12-14-9(11(16)20-12)5-7-3-4-8(13)10(6-7)15(17)18/h3-6H,2H2,1H3/b9-5-
UZYAOGRJGRPFMT-UITAMQMPSA-N
CSID:4552128, http://www.chemspider.com/Chemical-Structure.4552128.html (accessed 05:08, Apr 26, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.06 (Adapted Stein & Brown method) Melting Pt (deg C): 192.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.72E-009 (Modified Grain method) Subcooled liquid VP: 3.28E-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): 0.555 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6899 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.57E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.459E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -8.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.073 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1036 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0964 (months ) Biowin4 (Primary Survey Model) : 3.0997 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3668 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1936 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): 4.37E-005 Pa (3.28E-007 mm Hg) Log Koa (Koawin est ): 13.073 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0686 Octanol/air (Koa) model: 2.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.712 Mackay model : 0.846 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.5626 E-12 cm3/molecule-sec Half-Life = 0.374 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.494 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.779 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7029 Log Koc: 3.847 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 = 2.713 (BCF = 516.1) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 5.57E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.906E+007 hours (7.942E+005 days) Half-Life from Model Lake : 2.079E+008 hours (8.664E+006 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 0.0011 5.33 1000 Water 7.86 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 6.59 1.3e+004 0 Persistence Time: 3.04e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight