Try beta.chemspider
- Double-bond stereo
Ethyl 2-{[({3-[(2E)-2-(2-furylmethylene)hydrazino]-1H-1,2,4-triazol-5-yl}sulfanyl)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CCOC(=O)c1c2c(sc1NC(=O)CSc3[nH]c(nn3)N/N=C/c4ccco4)CCC2
InChI=1S/C19H20N6O4S2/c1-2-28-17(27)15-12-6-3-7-13(12)31-16(15)21-14(26)10-30-19-22-18(24-25-19)23-20-9-11-5-4-8-29-11/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,21,26)(H2,22,23,24,25)/b20-9+
JDVOPCLPAFEUQT-AWQFTUOYSA-N
CSID:12512831, http://www.chemspider.com/Chemical-Structure.12512831.html (accessed 00:13, May 7, 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) = 2.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 690.04 (Adapted Stein & Brown method) Melting Pt (deg C): 301.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.52E-016 (Modified Grain method) Subcooled liquid VP: 3.08E-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): 4.755 log Kow used: 2.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.642 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.42E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.211E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.84 (KowWin est) Log Kaw used: -19.414 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.254 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0220 Biowin2 (Non-Linear Model) : 0.9878 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1178 (months ) Biowin4 (Primary Survey Model) : 3.4806 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1651 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2043 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): 4.11E-011 Pa (3.08E-013 mm Hg) Log Koa (Koawin est ): 22.254 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.31E+004 Octanol/air (Koa) model: 4.41E+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 = 167.0152 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.769 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 : 5.943E+005 Log Koc: 5.774 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.490 (BCF = 30.94) log Kow used: 2.84 (estimated) Volatilization from Water: Henry LC: 9.42E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.334E+018 hours (5.558E+016 days) Half-Life from Model Lake : 1.455E+019 hours (6.063E+017 days) Removal In Wastewater Treatment: Total removal: 4.54 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.42 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 3.26e-008 1.54 1000 Water 11.6 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 0.201 1.3e+004 0 Persistence Time: 2.6e+003 hr
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