Try beta.chemspider
4-(4-Fluorophenyl)-5a,10,10-trihydroxy-1-isobutyl-5a,10-dihydro-1H-indeno[1',2':2,3]furo[3,4-b]pyrrole-2,3-dione
CC(C)CN1C(=O)C(=O)C2=C(OC3(C21C(c4c3cccc4)(O)O)O)c5ccc(cc5)F
InChI=1S/C23H20FNO6/c1-12(2)11-25-20(27)18(26)17-19(13-7-9-14(24)10-8-13)31-23(30)16-6-4-3-5-15(16)22(28,29)21(17,23)25/h3-10,12,28-30H,11H2,1-2H3
ORRADQPUSCQRNF-UHFFFAOYSA-N
CSID:3220623, http://www.chemspider.com/Chemical-Structure.3220623.html (accessed 07:36, Jun 1, 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) = 2.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.74 (Adapted Stein & Brown method) Melting Pt (deg C): 261.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-017 (Modified Grain method) Subcooled liquid VP: 5.55E-015 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): 30.14 log Kow used: 2.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2409.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.619E-019 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) : -0.7700 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3650 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1362 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2075 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7199 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): 7.4E-013 Pa (5.55E-015 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.05E+006 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 = 80.3506 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.597 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 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 : 21.39 Log Koc: 1.330 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 = 0.967 (BCF = 9.263) log Kow used: 2.16 (estimated) Volatilization from Water: Henry LC: 2.62E-019 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4.612E+015 hours (1.921E+014 days) Half-Life from Model Lake : 5.031E+016 hours (2.096E+015 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.32 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 0.000294 1.44 1000 Water 19.2 4.32e+003 1000 Soil 80.7 8.64e+003 1000 Sediment 0.0967 3.89e+004 0 Persistence Time: 3.46e+003 hr
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