Try beta.chemspider
N-(5-Chloro-2,4-dimethoxyphenyl)-5'-ethyl-7'-methyl-1H,5'H-spiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-1-carboxamide
CCN1c2cc(ccc2-n3cccc3C14CCN(CC4)C(=O)Nc5cc(c(cc5OC)OC)Cl)C
InChI=1S/C27H31ClN4O3/c1-5-32-22-15-18(2)8-9-21(22)31-12-6-7-25(31)27(32)10-13-30(14-11-27)26(33)29-20-16-19(28)23(34-3)17-24(20)35-4/h6-9,12,15-17H,5,10-11,13-14H2,1-4H3,(H,29,33)
VZVBSMGCZICTGL-UHFFFAOYSA-N
CSID:20431473, http://www.chemspider.com/Chemical-Structure.20431473.html (accessed 07:42, Jul 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) = 5.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 632.88 (Adapted Stein & Brown method) Melting Pt (deg C): 274.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-014 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 0.0008778 log Kow used: 5.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00058251 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.92E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.336E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.66 (KowWin est) Log Kaw used: -18.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.052 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2588 Biowin2 (Non-Linear Model) : 0.0073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2406 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6125 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1444 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4472 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): 1.35E-009 Pa (1.01E-011 mm Hg) Log Koa (Koawin est ): 24.052 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E+003 Octanol/air (Koa) model: 2.77E+011 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 = 223.8951 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.573 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.359E+006 Log Koc: 6.133 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 = 3.658 (BCF = 4550) log Kow used: 5.66 (estimated) Volatilization from Water: Henry LC: 9.92E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.313E+017 hours (5.472E+015 days) Half-Life from Model Lake : 1.433E+018 hours (5.969E+016 days) Removal In Wastewater Treatment: Total removal: 89.99 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.24 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 1.96e-009 1.15 1000 Water 1.68 4.32e+003 1000 Soil 67.1 8.64e+003 1000 Sediment 31.2 3.89e+004 0 Persistence Time: 1.17e+004 hr
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