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5-[(Ammoniocarbonyl)hydrazono]-3-hydroxy-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indolium
C[NH+]1CC(C2=CC(=NNC(=[NH2+])O)C(=O)C=C21)O
InChI=1S/C10H12N4O3/c1-14-4-9(16)5-2-6(12-13-10(11)17)8(15)3-7(5)14/h2-3,9,16H,4H2,1H3,(H3,11,13,17)/p+2
XSXCZNVKFKNLPR-UHFFFAOYSA-P
CSID:21234339, http://www.chemspider.com/Chemical-Structure.21234339.html (accessed 11:53, Apr 24, 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) = -2.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.24 (Adapted Stein & Brown method) Melting Pt (deg C): 184.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-010 (Modified Grain method) Subcooled liquid VP: 4.84E-009 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: -2.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.295E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.25 (KowWin est) Log Kaw used: -15.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.705 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5954 Biowin2 (Non-Linear Model) : 0.1297 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5598 (weeks-months) Biowin4 (Primary Survey Model) : 3.3261 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2484 Biowin6 (MITI Non-Linear Model): 0.0426 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8051 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): 6.45E-007 Pa (4.84E-009 mm Hg) Log Koa (Koawin est ): 13.705 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.65 Octanol/air (Koa) model: 12.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 283.1277 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.200 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (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: -2.25 (estimated) Volatilization from Water: Henry LC: 2.71E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.321E+014 hours (1.384E+013 days) Half-Life from Model Lake : 3.622E+015 hours (1.509E+014 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 8.63e-009 0.773 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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