Try beta.chemspider
1-(4-Fluorophenyl)-2-[2-(2-furyl)-2-(1-pyrrolidinyl)ethyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
c1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4ccc(cc4)F)CC(c5ccco5)N6CCCC6
InChI=1S/C27H23FN2O4/c28-18-11-9-17(10-12-18)24-23-25(31)19-6-1-2-7-21(19)34-26(23)27(32)30(24)16-20(22-8-5-15-33-22)29-13-3-4-14-29/h1-2,5-12,15,20,24H,3-4,13-14,16H2
OLBDKQSZIVUONR-UHFFFAOYSA-N
CSID:12257406, http://www.chemspider.com/Chemical-Structure.12257406.html (accessed 11:18, Jul 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.56 (Adapted Stein & Brown method) Melting Pt (deg C): 259.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-013 (Modified Grain method) Subcooled liquid VP: 7.13E-011 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): 0.5173 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3114 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.274E-013 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) : -0.1371 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3894 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1720 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0805 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4581 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): 9.51E-009 Pa (7.13E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 316 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 = 261.8661 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.409 Min 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 : 1.363E+006 Log Koc: 6.134 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 = 2.371 (BCF = 234.8) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 2.27E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.513E+009 hours (2.297E+008 days) Half-Life from Model Lake : 6.014E+010 hours (2.506E+009 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 0.00453 0.98 1000 Water 5.16 4.32e+003 1000 Soil 92.7 8.64e+003 1000 Sediment 2.15 3.89e+004 0 Persistence Time: 5.97e+003 hr
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