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1'-(3,3-Dimethyl-2-oxobutyl)spiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-one
CC(C)(C)C(=O)CN1c2ccccc2C3(C1=O)OCCO3
InChI=1S/C16H19NO4/c1-15(2,3)13(18)10-17-12-7-5-4-6-11(12)16(14(17)19)20-8-9-21-16/h4-7H,8-10H2,1-3H3
MNPZLRXLBGZPCI-UHFFFAOYSA-N
CSID:566729, http://www.chemspider.com/Chemical-Structure.566729.html (accessed 12:01, Apr 26, 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.87 (Adapted Stein & Brown method) Melting Pt (deg C): 173.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.27E-008 (Modified Grain method) Subcooled liquid VP: 3.22E-006 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): 359.6 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11906 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.814E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -9.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2358 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0415 (months ) Biowin4 (Primary Survey Model) : 3.2871 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3569 Biowin6 (MITI Non-Linear Model): 0.1108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1411 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): 0.000429 Pa (3.22E-006 mm Hg) Log Koa (Koawin est ): 11.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00699 Octanol/air (Koa) model: 0.143 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.202 Mackay model : 0.359 Octanol/air (Koa) model: 0.919 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.3289 E-12 cm3/molecule-sec Half-Life = 0.378 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.531 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.28 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.738 (BCF = 5.475) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 3.12E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.192E+008 hours (1.33E+007 days) Half-Life from Model Lake : 3.482E+009 hours (1.451E+008 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 3.19e-005 9.06 1000 Water 26.1 1.44e+003 1000 Soil 73.8 2.88e+003 1000 Sediment 0.0892 1.3e+004 0 Persistence Time: 1.77e+003 hr
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