Try beta.chemspider
2'-Chloro-6'-(diethylamino)-3'-methyl-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one
CCN(CC)c1ccc2c(c1)Oc3cc(c(cc3C24c5ccccc5C(=O)O4)Cl)C
InChI=1S/C25H22ClNO3/c1-4-27(5-2)16-10-11-19-23(13-16)29-22-12-15(3)21(26)14-20(22)25(19)18-9-7-6-8-17(18)24(28)30-25/h6-14H,4-5H2,1-3H3
HUOKHAMXPNSWBJ-UHFFFAOYSA-N
CSID:80713, http://www.chemspider.com/Chemical-Structure.80713.html (accessed 22:42, Jun 15, 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) = 5.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.98 (Adapted Stein & Brown method) Melting Pt (deg C): 232.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-011 (Modified Grain method) Subcooled liquid VP: 2.34E-009 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): 0.0192 log Kow used: 5.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0040317 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.30E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.971E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.95 (KowWin est) Log Kaw used: -6.664 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3531 Biowin2 (Non-Linear Model) : 0.0813 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7132 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0059 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1557 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2396 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): 3.12E-007 Pa (2.34E-009 mm Hg) Log Koa (Koawin est ): 12.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.62 Octanol/air (Koa) model: 1.01 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 336.7664 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.868 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.627895 E-17 cm3/molecule-sec Half-Life = 0.704 Days (at 7E11 mol/cm3) Half-Life = 16.895 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.359E+005 Log Koc: 5.133 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 = 3.879 (BCF = 7576) log Kow used: 5.95 (estimated) Volatilization from Water: Henry LC: 5.3E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.264E+005 hours (9432 days) Half-Life from Model Lake : 2.47E+006 hours (1.029E+005 days) Removal In Wastewater Treatment: Total removal: 91.93 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.16 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 0.00384 0.729 1000 Water 1.67 4.32e+003 1000 Soil 48.7 8.64e+003 1000 Sediment 49.7 3.89e+004 0 Persistence Time: 8.77e+003 hr
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