Try beta.chemspider
1-[4-(Allyloxy)phenyl]-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CCCc1nnc(s1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)F)c5ccc(cc5)OCC=C
InChI=1S/C25H20FN3O4S/c1-3-5-19-27-28-25(34-19)29-21(14-6-9-16(10-7-14)32-12-4-2)20-22(30)17-13-15(26)8-11-18(17)33-23(20)24(29)31/h4,6-11,13,21H,2-3,5,12H2,1H3
MCXXFCCMNBCUPW-UHFFFAOYSA-N
CSID:11912879, http://www.chemspider.com/Chemical-Structure.11912879.html (accessed 22:51, May 9, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.80 (Adapted Stein & Brown method) Melting Pt (deg C): 287.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-015 (Modified Grain method) Subcooled liquid VP: 1.85E-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): 0.05361 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016221 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.637E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -15.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.268 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2457 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4692 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4412 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0536 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7725 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): 2.47E-010 Pa (1.85E-012 mm Hg) Log Koa (Koawin est ): 20.268 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E+004 Octanol/air (Koa) model: 4.55E+007 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 = 86.2219 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.489 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.887500 E-17 cm3/molecule-sec Half-Life = 0.166 Days (at 7E11 mol/cm3) Half-Life = 3.993 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 : 1.554E+004 Log Koc: 4.191 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 = 2.309 (BCF = 203.9) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 1.32E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.692E+013 hours (4.038E+012 days) Half-Life from Model Lake : 1.057E+015 hours (4.406E+013 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 1.92e-005 1.71 1000 Water 2.9 4.32e+003 1000 Soil 83 8.64e+003 1000 Sediment 14.1 3.89e+004 0 Persistence Time: 9.46e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight