Try beta.chemspider
7-Fluoro-1-(4-hydroxy-3-methoxyphenyl)-2-(tetrahydro-2-furanylmethyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
COc1cc(ccc1O)C2c3c(=O)c4cc(ccc4oc3C(=O)N2CC5CCCO5)F
InChI=1S/C23H20FNO6/c1-29-18-9-12(4-6-16(18)26)20-19-21(27)15-10-13(24)5-7-17(15)31-22(19)23(28)25(20)11-14-3-2-8-30-14/h4-7,9-10,14,20,26H,2-3,8,11H2,1H3
VCEAMKBCXMPDLD-UHFFFAOYSA-N
CSID:11912716, http://www.chemspider.com/Chemical-Structure.11912716.html (accessed 05:35, Jun 14, 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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.25 (Adapted Stein & Brown method) Melting Pt (deg C): 253.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4E-014 (Modified Grain method) Subcooled liquid VP: 1.24E-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): 23.86 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 190.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.384E-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) : -0.0157 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7069 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6148 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3254 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8578 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): 1.65E-009 Pa (1.24E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81E+003 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 = 101.6927 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.262 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 : 5336 Log Koc: 3.727 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 = 1.058 (BCF = 11.44) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 9.38E-016 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.287E+012 hours (5.362E+010 days) Half-Life from Model Lake : 1.404E+013 hours (5.849E+011 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 0.000401 2.52 1000 Water 16.4 4.32e+003 1000 Soil 83.5 8.64e+003 1000 Sediment 0.0998 3.89e+004 0 Persistence Time: 3.86e+003 hr
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