Try beta.chemspider
4-({4-[(3,4-Dimethylphenyl)sulfonyl]-1-piperazinyl}methyl)-6-isopropyl-7-methyl-2H-chromen-2-one
Cc1ccc(cc1C)S(=O)(=O)N2CCN(CC2)Cc3cc(=O)oc4c3cc(c(c4)C)C(C)C
InChI=1S/C26H32N2O4S/c1-17(2)23-15-24-21(14-26(29)32-25(24)13-20(23)5)16-27-8-10-28(11-9-27)33(30,31)22-7-6-18(3)19(4)12-22/h6-7,12-15,17H,8-11,16H2,1-5H3
GDRKYPXNFOYYLD-UHFFFAOYSA-N
CSID:2537318, http://www.chemspider.com/Chemical-Structure.2537318.html (accessed 07:32, Jun 16, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.78 (Adapted Stein & Brown method) Melting Pt (deg C): 268.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.73E-014 (Modified Grain method) Subcooled liquid VP: 2.24E-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): 0.6752 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10981 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.28E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.320E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -11.031 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.991 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7121 Biowin2 (Non-Linear Model) : 0.6270 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7496 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8385 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1320 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4275 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): 2.99E-009 Pa (2.24E-011 mm Hg) Log Koa (Koawin est ): 15.991 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E+003 Octanol/air (Koa) model: 2.4E+003 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 = 157.7933 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.813 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 1.162E+006 Log Koc: 6.065 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 = 3.117 (BCF = 1310) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 2.28E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.559E+009 hours (2.316E+008 days) Half-Life from Model Lake : 6.064E+010 hours (2.527E+009 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 0.00562 0.9 1000 Water 4.13 4.32e+003 1000 Soil 77.5 8.64e+003 1000 Sediment 18.4 3.89e+004 0 Persistence Time: 6.21e+003 hr
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