- 1 of 1 defined stereocentres
(3S)-3-Hydroxy-1-methyl-5-oxo-3,5-dihydro-2H-indolium-6-olate
C[N+]1=C2C=C(C(=O)C=C2[C@@H](C1)O)[O-]
InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3/t9-/m1/s1
RPHLQSHHTJORHI-SECBINFHSA-N
CSID:10430889, http://www.chemspider.com/Chemical-Structure.10430889.html (accessed 21:25, Dec 3, 2023)
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) = -6.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.28 (Adapted Stein & Brown method) Melting Pt (deg C): 214.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59E-013 (Modified Grain method) Subcooled liquid VP: 4.73E-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): 1e+006 log Kow used: -6.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 170.18 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.088E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -6.06 (KowWin est) Log Kaw used: -12.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9861 Biowin2 (Non-Linear Model) : 0.9031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0984 (weeks ) Biowin4 (Primary Survey Model) : 3.8245 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6518 Biowin6 (MITI Non-Linear Model): 0.6466 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0352 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.31E-009 Pa (4.73E-011 mm Hg) Log Koa (Koawin est ): 6.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 476 Octanol/air (Koa) model: 1.97E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.000158 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.5577 E-12 cm3/molecule-sec Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.722 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs 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 : 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 = 0.500 (BCF = 3.162) log Kow used: -6.06 (estimated) Volatilization from Water: Henry LC: 2.65E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.966E+011 hours (1.236E+010 days) Half-Life from Model Lake : 3.235E+012 hours (1.348E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.00164 2.96 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0714 3.24e+003 0 Persistence Time: 577 hr
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