Try beta.chemspider
2-(4-{2-[(2,3-Dimethylphenyl)amino]-2-oxoethyl}-1-piperazinyl)-N-(spiro[1,3-benzodioxole-2,1'-cyclohexan]-5-yl)acetamide
Cc1cccc(c1C)NC(=O)CN2CCN(CC2)CC(=O)Nc3ccc4c(c3)OC5(O4)CCCCC5
InChI=1S/C28H36N4O4/c1-20-7-6-8-23(21(20)2)30-27(34)19-32-15-13-31(14-16-32)18-26(33)29-22-9-10-24-25(17-22)36-28(35-24)11-4-3-5-12-28/h6-10,17H,3-5,11-16,18-19H2,1-2H3,(H,29,33)(H,30,34)
WXQYKUATGXEFGW-UHFFFAOYSA-N
CSID:10939527, http://www.chemspider.com/Chemical-Structure.10939527.html (accessed 11:37, May 4, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 702.47 (Adapted Stein & Brown method) Melting Pt (deg C): 307.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.91E-017 (Modified Grain method) Subcooled liquid VP: 1.43E-013 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): 1.912 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.482 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.51E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.366E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -17.410 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.470 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2323 Biowin2 (Non-Linear Model) : 0.0080 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0617 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7473 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0001 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -5.2071 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): 1.91E-011 Pa (1.43E-013 mm Hg) Log Koa (Koawin est ): 20.470 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.57E+005 Octanol/air (Koa) model: 7.24E+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 = 240.0539 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.535 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 : 5.435E+004 Log Koc: 4.735 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 = 1.657 (BCF = 45.42) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 9.51E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.368E+016 hours (5.699E+014 days) Half-Life from Model Lake : 1.492E+017 hours (6.217E+015 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 2.86e-006 1.07 1000 Water 6.48 4.32e+003 1000 Soil 93.3 8.64e+003 1000 Sediment 0.213 3.89e+004 0 Persistence Time: 6.66e+003 hr
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