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2,9,10-Trimethoxy-1,2,3,6,7,12,15,16-octadehydrogalanthan-6-ium
COc1cc2c3c(c1)c4cc(c(cc4c[n+]3CC2)OC)OC
InChI=1S/C18H18NO3/c1-20-13-6-11-4-5-19-10-12-7-16(21-2)17(22-3)9-14(12)15(8-13)18(11)19/h6-10H,4-5H2,1-3H3/q+1
ZHPPJUUSHATRPV-UHFFFAOYSA-N
CSID:170344, http://www.chemspider.com/Chemical-Structure.170344.html (accessed 05:12, Apr 25, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.10 (Adapted Stein & Brown method) Melting Pt (deg C): 174.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.04E-008 (Modified Grain method) Subcooled liquid VP: 1.44E-006 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): 0.3644 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1308 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.323E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -8.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.260 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0569 Biowin2 (Non-Linear Model) : 0.9978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2951 (weeks-months) Biowin4 (Primary Survey Model) : 3.5830 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4225 Biowin6 (MITI Non-Linear Model): 0.2158 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4125 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): 0.000192 Pa (1.44E-006 mm Hg) Log Koa (Koawin est ): 12.260 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0156 Octanol/air (Koa) model: 0.447 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.361 Mackay model : 0.556 Octanol/air (Koa) model: 0.973 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.9593 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.629 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.458 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.123E+005 Log Koc: 5.051 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 = 2.401 (BCF = 251.5) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 1.44E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.999E+006 hours (2.916E+005 days) Half-Life from Model Lake : 7.636E+007 hours (3.182E+006 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 0.00174 1.26 1000 Water 11.1 900 1000 Soil 86.1 1.8e+003 1000 Sediment 2.81 8.1e+003 0 Persistence Time: 1.85e+003 hr
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