Try beta.chemspider
2-[({[1-(2-Methoxy-5-methylphenyl)-1H-tetrazol-5-yl]sulfanyl}acetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
Cc1ccc(c(c1)n2c(nnn2)SCC(=O)Nc3c(c4c(s3)CCC4)C(=O)N)OC
InChI=1S/C19H20N6O3S2/c1-10-6-7-13(28-2)12(8-10)25-19(22-23-24-25)29-9-15(26)21-18-16(17(20)27)11-4-3-5-14(11)30-18/h6-8H,3-5,9H2,1-2H3,(H2,20,27)(H,21,26)
HYGHTIBHHMKTDO-UHFFFAOYSA-N
CSID:2634956, http://www.chemspider.com/Chemical-Structure.2634956.html (accessed 04:51, Jun 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 714.12 (Adapted Stein & Brown method) Melting Pt (deg C): 312.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.11E-017 (Modified Grain method) Subcooled liquid VP: 6.98E-014 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): 19.01 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 161 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.94E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.265E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -20.437 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.697 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2521 Biowin2 (Non-Linear Model) : 0.9977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8257 (months ) Biowin4 (Primary Survey Model) : 3.4888 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1376 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1969 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): 9.31E-012 Pa (6.98E-014 mm Hg) Log Koa (Koawin est ): 22.697 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.22E+005 Octanol/air (Koa) model: 1.22E+010 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 = 197.7573 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.649 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 7.725E+004 Log Koc: 4.888 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 = 1.039 (BCF = 10.94) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 8.94E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.381E+019 hours (5.753E+017 days) Half-Life from Model Lake : 1.506E+020 hours (6.276E+018 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 1.78e-008 1.3 1000 Water 18.1 1.44e+003 1000 Soil 81.8 2.88e+003 1000 Sediment 0.103 1.3e+004 0 Persistence Time: 2.15e+003 hr
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