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- Double-bond stereo
(3E)-3-(1,3-Benzothiazol-2(3H)-ylidene)-2H-chromene-2,7(3H)-dione
c1ccc2c(c1)N/C(=c\3/cc4c(=CC(=O)C=C4)oc3=O)/S2
InChI=1S/C16H9NO3S/c18-10-6-5-9-7-11(16(19)20-13(9)8-10)15-17-12-3-1-2-4-14(12)21-15/h1-8,17H/b15-11+
QJAHGSQGIJBFGI-RVDMUPIBSA-N
CSID:4541425, http://www.chemspider.com/Chemical-Structure.4541425.html (accessed 21:51, Apr 28, 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) = 1.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.86 (Adapted Stein & Brown method) Melting Pt (deg C): 207.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.12E-010 (Modified Grain method) Subcooled liquid VP: 5.25E-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): 870.1 log Kow used: 1.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82.485 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.81E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.733E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.38 (KowWin est) Log Kaw used: -8.496 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.876 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5542 Biowin2 (Non-Linear Model) : 0.6306 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5293 (weeks-months) Biowin4 (Primary Survey Model) : 3.5200 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1950 Biowin6 (MITI Non-Linear Model): 0.0338 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3376 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): 7E-006 Pa (5.25E-008 mm Hg) Log Koa (Koawin est ): 9.876 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.429 Octanol/air (Koa) model: 0.00185 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.939 Mackay model : 0.972 Octanol/air (Koa) model: 0.129 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.8811 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.224 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.160000 E-17 cm3/molecule-sec Half-Life = 0.988 Days (at 7E11 mol/cm3) Half-Life = 23.710 Hrs Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 389.9 Log Koc: 2.591 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 = 0.361 (BCF = 2.296) log Kow used: 1.38 (estimated) Volatilization from Water: Henry LC: 7.81E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.288E+007 hours (5.368E+005 days) Half-Life from Model Lake : 1.405E+008 hours (5.856E+006 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.0191 2.22 1000 Water 36.1 900 1000 Soil 63.8 1.8e+003 1000 Sediment 0.0858 8.1e+003 0 Persistence Time: 1.06e+003 hr
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