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(2S)-8-Benzyl-2-hydroperoxy-2-(2-naphthylmethyl)-3-oxo-6-(4-oxo-2,5-cyclohexadien-1-ylidene)-2,3,6,7-tetrahydro-1H-imidazo[1,2-a]pyrazin-4-ium
c1ccc(cc1)CC2=C3N[C@@](C(=O)[N+]3=CC(=C4C=CC(=O)C=C4)N2)(Cc5ccc6ccccc6c5)OO
InChI=1S/C30H23N3O4/c34-25-14-12-23(13-15-25)27-19-33-28(26(31-27)17-20-6-2-1-3-7-20)32-30(37-36,29(33)35)18-21-10-11-22-8-4-5-9-24(22)16-21/h1-16,19,34,36H,17-18H2/p+1/t30-/m0/s1
SXFIWHCTVFTZMB-PMERELPUSA-O
CSID:4484142, http://www.chemspider.com/Chemical-Structure.4484142.html (accessed 19:40, May 8, 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) = -2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 821.65 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-020 (Modified Grain method) Subcooled liquid VP: 8.32E-017 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: -2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.41411 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Peroxy Acids Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.046E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.45 (KowWin est) Log Kaw used: -22.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.765 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8820 Biowin2 (Non-Linear Model) : 0.2769 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8017 (months ) Biowin4 (Primary Survey Model) : 2.9187 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4801 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3984 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): 1.11E-014 Pa (8.32E-017 mm Hg) Log Koa (Koawin est ): 19.765 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.7E+008 Octanol/air (Koa) model: 1.43E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 267.8309 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.754 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.540000 E-17 cm3/molecule-sec Half-Life = 0.152 Days (at 7E11 mol/cm3) Half-Life = 3.648 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 : 1.8E+008 Log Koc: 8.255 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: -2.45 (estimated) Volatilization from Water: Henry LC: 1.49E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.703E+020 hours (3.626E+019 days) Half-Life from Model Lake : 9.494E+021 hours (3.956E+020 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 5.91e-007 0.759 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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