4-(Hydroxymethyl)-7-methyl-8-[3-methyl-3-(3-methylbutyl)-2-oxiranyl]-9H-carbazole-1,6-diol
Cc1c(cc2c3c(ccc(c3[nH]c2c1C4C(O4)(C)CCC(C)C)O)CO)O
InChI=1S/C22H27NO4/c1-11(2)7-8-22(4)21(27-22)17-12(3)16(26)9-14-18-13(10-24)5-6-15(25)20(18)23-19(14)17/h5-6,9,11,21,23-26H,7-8,10H2,1-4H3
JFHJFCCMTNIENN-UHFFFAOYSA-N
CSID:166974, http://www.chemspider.com/Chemical-Structure.166974.html (accessed 10:17, Apr 20, 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): 547.63 (Adapted Stein & Brown method) Melting Pt (deg C): 234.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.49E-014 (Modified Grain method) Subcooled liquid VP: 6.38E-012 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): 0.1498 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.44348 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.133E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -19.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.118 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2516 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2248 (months ) Biowin4 (Primary Survey Model) : 3.1834 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1360 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7239 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): 8.51E-010 Pa (6.38E-012 mm Hg) Log Koa (Koawin est ): 23.118 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.53E+003 Octanol/air (Koa) model: 3.22E+010 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 = 213.2841 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.602 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 : 7072 Log Koc: 3.850 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.959E+007 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 4.592E+006 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 0.354 seconds [cis-isomer] Ka Half-Life at pH 7: 1.509 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.705 (BCF = 50.71) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 1.74E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.468E+017 hours (2.695E+016 days) Half-Life from Model Lake : 7.056E+018 hours (2.94E+017 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 1.76e-009 1.2 1000 Water 8.53 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 2.38 1.3e+004 0 Persistence Time: 2.92e+003 hr
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