Try beta.chemspider
Methyl 2-[(2-pyrazinylcarbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
COC(=O)c1c2c(sc1NC(=O)c3cnccn3)CCCCCC2
InChI=1S/C17H19N3O3S/c1-23-17(22)14-11-6-4-2-3-5-7-13(11)24-16(14)20-15(21)12-10-18-8-9-19-12/h8-10H,2-7H2,1H3,(H,20,21)
LSYMIJWDYVKANK-UHFFFAOYSA-N
CSID:763420, http://www.chemspider.com/Chemical-Structure.763420.html (accessed 15:31, Apr 26, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.60 (Adapted Stein & Brown method) Melting Pt (deg C): 223.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.54E-011 (Modified Grain method) Subcooled liquid VP: 7.32E-009 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): 2.365 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 403.65 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.86E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.065E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -12.802 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0768 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3721 (weeks-months) Biowin4 (Primary Survey Model) : 3.6467 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1475 Biowin6 (MITI Non-Linear Model): 0.0458 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6494 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): 9.76E-007 Pa (7.32E-009 mm Hg) Log Koa (Koawin est ): 16.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.07 Octanol/air (Koa) model: 1.67E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.4017 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.904 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 393.6 Log Koc: 2.595 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.407 (BCF = 255.2) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 3.86E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.819E+011 hours (1.175E+010 days) Half-Life from Model Lake : 3.075E+012 hours (1.281E+011 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 4.99e-006 3.81 1000 Water 10.9 900 1000 Soil 86.3 1.8e+003 1000 Sediment 2.76 8.1e+003 0 Persistence Time: 1.89e+003 hr
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