Try beta.chemspider
2-{[3-(Ethoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino}-2-oxoethyl 9-oxo-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-6-carboxylate
CCOC(=O)c1c2c(sc1NC(=O)COC(=O)c3ccc4c(c3)nc5n(c4=O)CCC5)CCC2
InChI=1S/C24H23N3O6S/c1-2-32-24(31)20-15-5-3-6-17(15)34-21(20)26-19(28)12-33-23(30)13-8-9-14-16(11-13)25-18-7-4-10-27(18)22(14)29/h8-9,11H,2-7,10,12H2,1H3,(H,26,28)
UEONLVPJJWGHQO-UHFFFAOYSA-N
CSID:3990616, http://www.chemspider.com/Chemical-Structure.3990616.html (accessed 03:23, Apr 25, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.38 (Adapted Stein & Brown method) Melting Pt (deg C): 294.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.18E-016 (Modified Grain method) Subcooled liquid VP: 8.07E-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): 7.437 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.0995 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.76E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.969E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -15.813 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.273 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3963 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1574 (months ) Biowin4 (Primary Survey Model) : 3.8847 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3057 Biowin6 (MITI Non-Linear Model): 0.0452 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9278 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): 1.08E-010 Pa (8.07E-013 mm Hg) Log Koa (Koawin est ): 18.273 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.79E+004 Octanol/air (Koa) model: 4.6E+005 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 = 140.1065 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.916 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 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 : 7780 Log Koc: 3.891 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.256E-002 L/mol-sec Kb Half-Life at pH 8: 188.481 days Kb Half-Life at pH 7: 5.160 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.195 (BCF = 15.67) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 3.76E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.417E+014 hours (1.424E+013 days) Half-Life from Model Lake : 3.728E+015 hours (1.553E+014 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 5.28e-005 1.72 1000 Water 15.2 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 0.121 1.3e+004 0 Persistence Time: 2.33e+003 hr
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