9-Hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)pyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione
COC1=CC=CC=C1C2=CC3=C(C4=C(N3CCCO)C=CC(=C4)O)C5=C2C(=O)NC5=O
InChI=1S/C24H20N2O5/c1-31-19-6-3-2-5-14(19)15-12-18-20(22-21(15)23(29)25-24(22)30)16-11-13(28)7-8-17(16)26(18)9-4-10-27/h2-3,5-8,11-12,27-28H,4,9-10H2,1H3,(H,25,29,30)
AOGOZJCRIFBTTN-UHFFFAOYSA-N
CSID:8540034, http://www.chemspider.com/Chemical-Structure.8540034.html (accessed 07:05, Mar 29, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 791.96 (Adapted Stein & Brown method) Melting Pt (deg C): 348.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-023 (Modified Grain method) Subcooled liquid VP: 9.29E-020 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): 0.2936 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7715 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.471E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -20.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9557 Biowin2 (Non-Linear Model) : 0.7974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4371 (weeks-months) Biowin4 (Primary Survey Model) : 3.4932 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1082 Biowin6 (MITI Non-Linear Model): 0.0120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4625 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): 1.24E-017 Pa (9.29E-020 mm Hg) Log Koa (Koawin est ): 24.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.42E+011 Octanol/air (Koa) model: 5.24E+011 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 = 87.2888 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.470 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.15E+004 Log Koc: 4.061 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 = 1.703 (BCF = 50.47) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 1.07E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.117E+019 hours (4.653E+017 days) Half-Life from Model Lake : 1.218E+020 hours (5.076E+018 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 0.0191 2.94 1000 Water 11.9 900 1000 Soil 85.4 1.8e+003 1000 Sediment 2.62 8.1e+003 0 Persistence Time: 1.7e+003 hr
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