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1,2,3-Trimethoxydibenzo[cd,f]indol-4(5H)-one
COC1=C(C(=C2C3=C1C4=CC=CC=C4C=C3NC2=O)OC)OC
InChI=1S/C18H15NO4/c1-21-15-12-10-7-5-4-6-9(10)8-11-13(12)14(18(20)19-11)16(22-2)17(15)23-3/h4-8H,1-3H3,(H,19,20)
GYYIMUXZCUHECT-UHFFFAOYSA-N
CSID:9056688, http://www.chemspider.com/Chemical-Structure.9056688.html (accessed 01:11, Jun 16, 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) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.31 (Adapted Stein & Brown method) Melting Pt (deg C): 221.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.01E-011 (Modified Grain method) Subcooled liquid VP: 8.88E-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): 3.422 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20469 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.337E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: -12.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.151 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2062 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2870 (weeks-months) Biowin4 (Primary Survey Model) : 3.8382 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5465 Biowin6 (MITI Non-Linear Model): 0.2909 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0864 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): 1.18E-006 Pa (8.88E-009 mm Hg) Log Koa (Koawin est ): 15.151 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.53 Octanol/air (Koa) model: 348 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.4888 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.634 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.247E+004 Log Koc: 4.096 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 = 1.455 (BCF = 28.52) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 1.09E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.447E+010 hours (3.936E+009 days) Half-Life from Model Lake : 1.031E+012 hours (4.294E+010 days) Removal In Wastewater Treatment: Total removal: 4.31 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.20 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 1.26e-005 1.27 1000 Water 13.8 900 1000 Soil 86 1.8e+003 1000 Sediment 0.204 8.1e+003 0 Persistence Time: 1.74e+003 hr
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