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- Double-bond stereo
Ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-(1H-indol-3-ylmethylene)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CCOC(=O)C1=C(N=c2n(c(=O)/c(=C/c3c[nH]c4c3cccc4)/s2)C1c5ccc(cc5)N(C)C)C
InChI=1S/C27H26N4O3S/c1-5-34-26(33)23-16(2)29-27-31(24(23)17-10-12-19(13-11-17)30(3)4)25(32)22(35-27)14-18-15-28-21-9-7-6-8-20(18)21/h6-15,24,28H,5H2,1-4H3/b22-14-
PVNMXRCZZJZTHX-HMAPJEAMSA-N
CSID:4659702, http://www.chemspider.com/Chemical-Structure.4659702.html (accessed 23:33, Jul 6, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.41 (Adapted Stein & Brown method) Melting Pt (deg C): 295.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.02E-016 (Modified Grain method) Subcooled liquid VP: 7.12E-013 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): 0.04307 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29683 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.97E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.044E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -19.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.652 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6950 Biowin2 (Non-Linear Model) : 0.6563 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9551 (months ) Biowin4 (Primary Survey Model) : 3.2921 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2285 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8264 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): 9.49E-011 Pa (7.12E-013 mm Hg) Log Koa (Koawin est ): 24.652 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.16E+004 Octanol/air (Koa) model: 1.1E+012 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 = 418.2803 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.411 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.493750 E-17 cm3/molecule-sec Half-Life = 0.121 Days (at 7E11 mol/cm3) Half-Life = 2.897 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 : 1.611E+006 Log Koc: 6.207 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.183 (BCF = 1524) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 5.97E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.163E+018 hours (9.014E+016 days) Half-Life from Model Lake : 2.36E+019 hours (9.833E+017 days) Removal In Wastewater Treatment: Total removal: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.25 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 6.28e-009 0.506 1000 Water 6 1.44e+003 1000 Soil 74 2.88e+003 1000 Sediment 20 1.3e+004 0 Persistence Time: 3.55e+003 hr
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