- Charge
13-Methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium
C[n+]1cc2c(ccc3c2OCO3)c4c1c5cc6c(cc5cc4)OCO6
InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
INVGWHRKADIJHF-UHFFFAOYSA-N
CSID:4970, http://www.chemspider.com/Chemical-Structure.4970.html (accessed 05:14, 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) = 3.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.23 (Adapted Stein & Brown method) Melting Pt (deg C): 209.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.49E-010 (Modified Grain method) Subcooled liquid VP: 4.07E-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): 0.3879 log Kow used: 3.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.76109 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.077E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.74 (KowWin est) Log Kaw used: -11.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.841 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6372 Biowin2 (Non-Linear Model) : 0.8307 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2795 (weeks-months) Biowin4 (Primary Survey Model) : 3.5884 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4050 Biowin6 (MITI Non-Linear Model): 0.1297 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1253 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): 5.43E-006 Pa (4.07E-008 mm Hg) Log Koa (Koawin est ): 14.841 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.553 Octanol/air (Koa) model: 170 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.952 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.0689 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.156 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.367E+004 Log Koc: 4.527 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 = 2.179 (BCF = 151.1) log Kow used: 3.74 (estimated) Volatilization from Water: Henry LC: 1.94E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.51E+009 hours (2.296E+008 days) Half-Life from Model Lake : 6.011E+010 hours (2.505E+009 days) Removal In Wastewater Treatment: Total removal: 19.74 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.50 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 4.41e-005 2.31 1000 Water 11.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.44 8.1e+003 0 Persistence Time: 1.86e+003 hr
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