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5'-Chloro-1'-(2-phenylethyl)spiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
c1ccc(cc1)CCN2c3ccc(cc3C4(C2=O)OCCCO4)Cl
InChI=1S/C19H18ClNO3/c20-15-7-8-17-16(13-15)19(23-11-4-12-24-19)18(22)21(17)10-9-14-5-2-1-3-6-14/h1-3,5-8,13H,4,9-12H2
NHIZOMANDAHMEY-UHFFFAOYSA-N
CSID:2260677, http://www.chemspider.com/Chemical-Structure.2260677.html (accessed 14:05, Jun 16, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.18 (Adapted Stein & Brown method) Melting Pt (deg C): 198.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-009 (Modified Grain method) Subcooled liquid VP: 1.64E-007 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): 2.619 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.816 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 : 8.60E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.232E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -9.454 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.444 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0133 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9297 (months ) Biowin4 (Primary Survey Model) : 3.2200 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0001 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5306 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): 2.19E-005 Pa (1.64E-007 mm Hg) Log Koa (Koawin est ): 13.444 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.137 Octanol/air (Koa) model: 6.82 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.832 Mackay model : 0.916 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.1938 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.086 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): 0.874 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1101 Log Koc: 3.042 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 = 2.376 (BCF = 237.6) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 8.6E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.262E+008 hours (5.26E+006 days) Half-Life from Model Lake : 1.377E+009 hours (5.738E+007 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 0.000324 2.12 1000 Water 8.53 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.5 1.3e+004 0 Persistence Time: 2.91e+003 hr
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