Try beta.chemspider
2-{2-[4-(Mesitylsulfonyl)-1-piperazinyl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
Cc1cc(c(c(c1)C)S(=O)(=O)N2CCN(CC2)CCN3C(=O)c4cccc5c4c(ccc5)C3=O)C
InChI=1S/C27H29N3O4S/c1-18-16-19(2)25(20(3)17-18)35(33,34)29-13-10-28(11-14-29)12-15-30-26(31)22-8-4-6-21-7-5-9-23(24(21)22)27(30)32/h4-9,16-17H,10-15H2,1-3H3
OULBQIZFVWBUOQ-UHFFFAOYSA-N
CSID:2145210, http://www.chemspider.com/Chemical-Structure.2145210.html (accessed 05:45, May 8, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 737.58 (Adapted Stein & Brown method) Melting Pt (deg C): 323.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.94E-018 (Modified Grain method) Subcooled liquid VP: 1.63E-014 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): 0.01846 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.047476 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.14E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.432E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -14.892 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.032 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4723 Biowin2 (Non-Linear Model) : 0.0114 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6334 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6449 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4674 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5456 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): 2.17E-012 Pa (1.63E-014 mm Hg) Log Koa (Koawin est ): 19.032 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.38E+006 Octanol/air (Koa) model: 2.64E+006 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 = 155.2547 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.827 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.799E+005 Log Koc: 5.447 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 = 2.485 (BCF = 305.6) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 3.14E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.134E+013 hours (1.723E+012 days) Half-Life from Model Lake : 4.51E+014 hours (1.879E+013 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 0.00503 1.65 1000 Water 4.64 4.32e+003 1000 Soil 92.5 8.64e+003 1000 Sediment 2.87 3.89e+004 0 Persistence Time: 6.64e+003 hr
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