Try beta.chemspider
- 1 of 1 defined stereocentres
Ethyl 1-[(R)-(6-hydroxy[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)(3-methoxyphenyl)methyl]-4-piperidinecarboxylate
CCOC(=O)C1CCN(CC1)[C@H](c2cccc(c2)OC)c3c(n4c(s3)ncn4)O
InChI=1S/C20H24N4O4S/c1-3-28-19(26)13-7-9-23(10-8-13)16(14-5-4-6-15(11-14)27-2)17-18(25)24-20(29-17)21-12-22-24/h4-6,11-13,16,25H,3,7-10H2,1-2H3/t16-/m1/s1
PJOMQCVDSCLBEI-MRXNPFEDSA-N
CSID:1608636, http://www.chemspider.com/Chemical-Structure.1608636.html (accessed 21:31, Aug 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.98 (Adapted Stein & Brown method) Melting Pt (deg C): 244.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-013 (Modified Grain method) Subcooled liquid VP: 4.34E-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): 13.51 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1271.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.43E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.302E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -18.742 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.562 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7659 Biowin2 (Non-Linear Model) : 0.8917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1624 (months ) Biowin4 (Primary Survey Model) : 3.3046 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1643 Biowin6 (MITI Non-Linear Model): 0.0192 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8260 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): 5.79E-009 Pa (4.34E-011 mm Hg) Log Koa (Koawin est ): 22.562 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 518 Octanol/air (Koa) model: 8.95E+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 = 203.3670 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 6.388E+005 Log Koc: 5.805 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.747E-003 L/mol-sec Kb Half-Life at pH 8: 12.575 years Kb Half-Life at pH 7: 125.745 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.240 (BCF = 173.8) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 4.43E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.697E+017 hours (1.124E+016 days) Half-Life from Model Lake : 2.942E+018 hours (1.226E+017 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 7e-010 1.26 1000 Water 8.72 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.68 1.3e+004 0 Persistence Time: 2.89e+003 hr
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