Try beta.chemspider
7-Chloro-1-(3-fluorophenyl)-2-[2-(4-morpholinyl)ethyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
c1cc(cc(c1)F)C2c3c(=O)c4cc(ccc4oc3C(=O)N2CCN5CCOCC5)Cl
InChI=1S/C23H20ClFN2O4/c24-15-4-5-18-17(13-15)21(28)19-20(14-2-1-3-16(25)12-14)27(23(29)22(19)31-18)7-6-26-8-10-30-11-9-26/h1-5,12-13,20H,6-11H2
NNRYMYJJGQUHLW-UHFFFAOYSA-N
CSID:4154932, http://www.chemspider.com/Chemical-Structure.4154932.html (accessed 05:53, Jul 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.34 (Adapted Stein & Brown method) Melting Pt (deg C): 246.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-012 (Modified Grain method) Subcooled liquid VP: 3.86E-010 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): 4.176 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3397.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Halides Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.135E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -17.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.134 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0677 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2915 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9974 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2051 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7250 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): 5.15E-008 Pa (3.86E-010 mm Hg) Log Koa (Koawin est ): 20.134 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 58.3 Octanol/air (Koa) model: 3.34E+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 = 252.2173 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.509 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.940830 E-17 cm3/molecule-sec Half-Life = 0.082 Days (at 7E11 mol/cm3) Half-Life = 1.973 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 : 932.6 Log Koc: 2.970 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 = 1.642 (BCF = 43.84) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 1.97E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.254E+015 hours (2.606E+014 days) Half-Life from Model Lake : 6.823E+016 hours (2.843E+015 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 1.55e-009 0.671 1000 Water 6.59 4.32e+003 1000 Soil 93.2 8.64e+003 1000 Sediment 0.206 3.89e+004 0 Persistence Time: 6.61e+003 hr
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