- Charge
5-Methoxy-13-methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium
C[n+]1cc2c(c3c1c4cc5c(cc4cc3)OCO5)c(cc6c2OCO6)OC
InChI=1S/C21H16NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-8H,9-10H2,1-2H3/q+1
RNSBFHHWMMKJAM-UHFFFAOYSA-N
CSID:141643, http://www.chemspider.com/Chemical-Structure.141643.html (accessed 08:10, Nov 29, 2023)
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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.89 (Adapted Stein & Brown method) Melting Pt (deg C): 220.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.34E-011 (Modified Grain method) Subcooled liquid VP: 1.02E-008 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): 0.218 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.39039 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.829E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -12.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.148 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7548 Biowin2 (Non-Linear Model) : 0.9681 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1550 (months ) Biowin4 (Primary Survey Model) : 3.6222 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5031 Biowin6 (MITI Non-Linear Model): 0.1754 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3191 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): 1.36E-006 Pa (1.02E-008 mm Hg) Log Koa (Koawin est ): 16.148 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21 Octanol/air (Koa) model: 3.45E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.3412 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.625 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.076E+005 Log Koc: 5.032 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 = 2.242 (BCF = 174.4) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 1.15E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.705E+010 hours (4.044E+009 days) Half-Life from Model Lake : 1.059E+012 hours (4.411E+010 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 6.88e-006 1.25 1000 Water 8.72 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.68 1.3e+004 0 Persistence Time: 2.89e+003 hr
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