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4-Hydroxy-2,10-dioxo-1,3-diphenyl-1,10,12,13,14,14a-hexahydro-2H-pyrimido[1,2-a]pyrrolo[2,1-c][1,4]benzodiazepin-5-ium
O=C5N1CCCC1C\3=[N+](\C(\O)=C(\c2ccccc2)C(=O)N/3c4ccccc4)c6ccccc56
InChI=1S/C27H21N3O3/c31-25-20-14-7-8-15-21(20)30-24(22-16-9-17-28(22)25)29(19-12-5-2-6-13-19)26(32)23(27(30)33)18-10-3-1-4-11-18/h1-8,10-15,22H,9,16-17H2/p+1
HCWDFIDXJIXHBG-UHFFFAOYSA-O
CSID:9480087, http://www.chemspider.com/Chemical-Structure.9480087.html (accessed 20:21, May 19, 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) = -3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 830.19 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.81E-025 (Modified Grain method) Subcooled liquid VP: 5.03E-021 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): 3.305e+004 log Kow used: -3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.041193 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.705E-029 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.01 (KowWin est) Log Kaw used: -21.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.991 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3750 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3301 (weeks-months) Biowin4 (Primary Survey Model) : 3.7681 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0054 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8249 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): 6.71E-019 Pa (5.03E-021 mm Hg) Log Koa (Koawin est ): 17.991 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.47E+012 Octanol/air (Koa) model: 2.4E+005 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 = 56.3944 E-12 cm3/molecule-sec Half-Life = 0.190 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.276 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 3.454E+004 Log Koc: 4.538 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: -3.01 (estimated) Volatilization from Water: Henry LC: 2.44E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.013E+019 hours (2.089E+018 days) Half-Life from Model Lake : 5.469E+020 hours (2.279E+019 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 0.101 3.38 1000 Water 49.2 900 1000 Soil 50.6 1.8e+003 1000 Sediment 0.0944 8.1e+003 0 Persistence Time: 780 hr
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