Try beta.chemspider
(7-methoxy-2-oxo-chromen-4-yl)methyl 4-(8$l^{4}-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonylamino)butanoate
COc1ccc2c(cc(=O)oc2c1)COC(=O)CCCNS(=O)(=O)c3cccc4c3N=S=N4
InChI=1S/C21H19N3O7S2/c1-29-14-7-8-15-13(10-20(26)31-17(15)11-14)12-30-19(25)6-3-9-22-33(27,28)18-5-2-4-16-21(18)24-32-23-16/h2,4-5,7-8,10-11,22H,3,6,9,12H2,1H3
VSIALPVHCATSQS-UHFFFAOYSA-N
CSID:4027467, http://www.chemspider.com/Chemical-Structure.4027467.html (accessed 04:45, Jun 1, 2024)
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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.54 (Adapted Stein & Brown method) Melting Pt (deg C): 289.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-015 (Modified Grain method) Subcooled liquid VP: 1.39E-012 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): 4.687 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.159 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.171E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9948 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3397 (weeks-months) Biowin4 (Primary Survey Model) : 3.6765 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3860 Biowin6 (MITI Non-Linear Model): 0.0400 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8018 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): 1.85E-010 Pa (1.39E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E+004 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 180.9204 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.709 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.635000 E-17 cm3/molecule-sec Half-Life = 0.078 Days (at 7E11 mol/cm3) Half-Life = 1.879 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 : 3.624E+004 Log Koc: 4.559 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 = 1.330 (BCF = 21.37) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 2.17E-016 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.966E+012 hours (2.486E+011 days) Half-Life from Model Lake : 6.508E+013 hours (2.712E+012 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 0.00224 0.809 1000 Water 15.2 900 1000 Soil 84.6 1.8e+003 1000 Sediment 0.163 8.1e+003 0 Persistence Time: 1.63e+003 hr
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