Try beta.chemspider
1-(2-Phenyl-1H-indol-3-yl)-2-(1-piperidinyl)-1,2-ethanedione
c1ccc(cc1)c2c(c3ccccc3[nH]2)C(=O)C(=O)N4CCCCC4
InChI=1S/C21H20N2O2/c24-20(21(25)23-13-7-2-8-14-23)18-16-11-5-6-12-17(16)22-19(18)15-9-3-1-4-10-15/h1,3-6,9-12,22H,2,7-8,13-14H2
VGZLFDCJSLGJOG-UHFFFAOYSA-N
CSID:2938717, http://www.chemspider.com/Chemical-Structure.2938717.html (accessed 02:53, Jun 14, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.60 (Adapted Stein & Brown method) Melting Pt (deg C): 228.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-011 (Modified Grain method) Subcooled liquid VP: 3.62E-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): 4.334 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2429 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.53E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.361E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -13.646 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.466 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9275 Biowin2 (Non-Linear Model) : 0.9415 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4324 (weeks-months) Biowin4 (Primary Survey Model) : 3.5785 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0225 Biowin6 (MITI Non-Linear Model): 0.0194 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9725 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): 4.83E-007 Pa (3.62E-009 mm Hg) Log Koa (Koawin est ): 17.466 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.22 Octanol/air (Koa) model: 7.18E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 138.3927 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.927 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.095E+004 Log Koc: 4.491 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 = 2.240 (BCF = 173.8) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 5.53E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.93E+012 hours (8.043E+010 days) Half-Life from Model Lake : 2.106E+013 hours (8.774E+011 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 1.5e-006 1.85 1000 Water 11.2 900 1000 Soil 87.1 1.8e+003 1000 Sediment 1.73 8.1e+003 0 Persistence Time: 1.87e+003 hr
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