- Charge
9,10-Dimethoxy-13-[4-(2-methyl-2-propanyl)benzyl]-5,6-dihydro[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium
CC(C)(C)c1ccc(cc1)Cc2c3ccc(c(c3c[n+]4c2-c5cc6c(cc5CC4)OCO6)OC)OC
InChI=1S/C31H32NO4/c1-31(2,3)21-8-6-19(7-9-21)14-24-22-10-11-26(33-4)30(34-5)25(22)17-32-13-12-20-15-27-28(36-18-35-27)16-23(20)29(24)32/h6-11,15-17H,12-14,18H2,1-5H3/q+1
KOYOPIKZUCOWJM-UHFFFAOYSA-N
CSID:427071, http://www.chemspider.com/Chemical-Structure.427071.html (accessed 08:00, 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) = 8.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.75 (Adapted Stein & Brown method) Melting Pt (deg C): 264.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.55E-014 (Modified Grain method) Subcooled liquid VP: 3.64E-011 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): 2.371e-006 log Kow used: 8.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8888e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.13E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.290E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.76 (KowWin est) Log Kaw used: -10.678 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9708 Biowin2 (Non-Linear Model) : 0.9898 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5384 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1694 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1290 Biowin6 (MITI Non-Linear Model): 0.0132 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5264 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): 4.85E-009 Pa (3.64E-011 mm Hg) Log Koa (Koawin est ): 19.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 618 Octanol/air (Koa) model: 6.73E+006 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 = 209.9395 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.611 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.732E+008 Log Koc: 8.572 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 = 2.398 (BCF = 250.3) log Kow used: 8.76 (estimated) Volatilization from Water: Henry LC: 5.13E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.507E+009 hours (1.045E+008 days) Half-Life from Model Lake : 2.735E+010 hours (1.14E+009 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00408 1.22 1000 Water 0.712 4.32e+003 1000 Soil 42.5 8.64e+003 1000 Sediment 56.8 3.89e+004 0 Persistence Time: 1.14e+004 hr
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