Try beta.chemspider
- Double-bond stereo
Ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-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)C1c5ccc6c(c5)OCO6)C
InChI=1S/C26H21N3O5S/c1-3-32-25(31)22-14(2)28-26-29(23(22)15-8-9-19-20(10-15)34-13-33-19)24(30)21(35-26)11-16-12-27-18-7-5-4-6-17(16)18/h4-12,23,27H,3,13H2,1-2H3/b21-11-
VIOLHEUJBAYSHM-NHDPSOOVSA-N
CSID:4493196, http://www.chemspider.com/Chemical-Structure.4493196.html (accessed 09:26, May 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.93 (Adapted Stein & Brown method) Melting Pt (deg C): 298.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4E-016 (Modified Grain method) Subcooled liquid VP: 4.49E-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): 0.8123 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5443 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.00E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.159E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -18.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2051 Biowin2 (Non-Linear Model) : 0.0179 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1904 (months ) Biowin4 (Primary Survey Model) : 3.5593 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1167 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0594 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): 5.99E-011 Pa (4.49E-013 mm Hg) Log Koa (Koawin est ): 22.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.01E+004 Octanol/air (Koa) model: 2.97E+009 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 = 489.5263 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.732 Min Ozone Reaction: OVERALL Ozone Rate Constant = 19.133749 E-17 cm3/molecule-sec Half-Life = 0.060 Days (at 7E11 mol/cm3) Half-Life = 1.437 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 : 3.74E+004 Log Koc: 4.573 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 = 2.027 (BCF = 106.5) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 7E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.847E+017 hours (7.695E+015 days) Half-Life from Model Lake : 2.015E+018 hours (8.394E+016 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 1.49e-007 0.384 1000 Water 9.13 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.869 1.3e+004 0 Persistence Time: 2.84e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight