Try beta.chemspider
5'-Chloro-1'-(3,4-dimethoxybenzyl)spiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
COc1ccc(cc1OC)CN2c3ccc(cc3C4(C2=O)OCCCO4)Cl
InChI=1S/C20H20ClNO5/c1-24-17-7-4-13(10-18(17)25-2)12-22-16-6-5-14(21)11-15(16)20(19(22)23)26-8-3-9-27-20/h4-7,10-11H,3,8-9,12H2,1-2H3
KPCGQYCGJHYVAA-UHFFFAOYSA-N
CSID:2413211, http://www.chemspider.com/Chemical-Structure.2413211.html (accessed 01:01, Jul 7, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.89 (Adapted Stein & Brown method) Melting Pt (deg C): 214.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-010 (Modified Grain method) Subcooled liquid VP: 2.06E-008 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): 7.246 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.674 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.387E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -12.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.182 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0459 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7646 (months ) Biowin4 (Primary Survey Model) : 3.3714 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1886 Biowin6 (MITI Non-Linear Model): 0.0101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2725 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): 2.75E-006 Pa (2.06E-008 mm Hg) Log Koa (Koawin est ): 15.182 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09 Octanol/air (Koa) model: 373 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 159.1994 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.806 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec Half-Life = 3.940 Days (at 7E11 mol/cm3) Half-Life = 94.571 Hrs Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 308.9 Log Koc: 2.490 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 = 1.724 (BCF = 53) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 2.27E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.093E+010 hours (2.122E+009 days) Half-Life from Model Lake : 5.555E+011 hours (2.315E+010 days) Removal In Wastewater Treatment: Total removal: 7.19 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 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 6.99e-006 1.59 1000 Water 10.1 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.363 1.3e+004 0 Persistence Time: 2.74e+003 hr
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