Try beta.chemspider
- Double-bond stereo
(2Z,5E)-5-(4-Isopropoxy-3-methoxybenzylidene)-3-methyl-2-{[4-(4-morpholinyl)phenyl]imino}-1,3-thiazolidin-4-one
O=C3C(\S/C(=N\c2ccc(N1CCOCC1)cc2)N3C)=C/c4ccc(OC(C)C)c(OC)c4
InChI=1S/C25H29N3O4S/c1-17(2)32-21-10-5-18(15-22(21)30-4)16-23-24(29)27(3)25(33-23)26-19-6-8-20(9-7-19)28-11-13-31-14-12-28/h5-10,15-17H,11-14H2,1-4H3/b23-16+,26-25-
BGGMNUIRMGEYPK-OQNHBUHUSA-N
CSID:5446631, http://www.chemspider.com/Chemical-Structure.5446631.html (accessed 04:06, Jun 5, 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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.75 (Adapted Stein & Brown method) Melting Pt (deg C): 260.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-013 (Modified Grain method) Subcooled liquid VP: 6.25E-011 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): 3.067 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.096 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.330E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -17.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.183 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4463 Biowin2 (Non-Linear Model) : 0.1095 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7319 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2351 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1516 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4136 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): 8.33E-009 Pa (6.25E-011 mm Hg) Log Koa (Koawin est ): 20.183 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 360 Octanol/air (Koa) model: 3.74E+007 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 = 313.7459 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.546 Min 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.906E+004 Log Koc: 4.463 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 = 1.622 (BCF = 41.87) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 1.68E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.536E+015 hours (3.14E+014 days) Half-Life from Model Lake : 8.221E+016 hours (3.425E+015 days) Removal In Wastewater Treatment: Total removal: 5.86 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.74 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 8.88e-009 0.77 1000 Water 6.72 4.32e+003 1000 Soil 93.1 8.64e+003 1000 Sediment 0.199 3.89e+004 0 Persistence Time: 6.55e+003 hr
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