- Charge
9,9-Diethyl-7-methyl-9,10-dihydro-8H-naphtho[1,2-f]isoindolium
CC[N+]1(Cc2cc3c4ccccc4ccc3c(c2C1)C)CC
InChI=1S/C21H24N/c1-4-22(5-2)13-17-12-20-18(15(3)21(17)14-22)11-10-16-8-6-7-9-19(16)20/h6-12H,4-5,13-14H2,1-3H3/q+1
XOINRDAGOPGXFP-UHFFFAOYSA-N
CSID:1472659, http://www.chemspider.com/Chemical-Structure.1472659.html (accessed 14:17, Apr 19, 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) = 1.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.53 (Adapted Stein & Brown method) Melting Pt (deg C): 247.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-012 (Modified Grain method) Subcooled liquid VP: 3.39E-010 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): 75.98 log Kow used: 1.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00076211 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.538E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.35 (KowWin est) Log Kaw used: -13.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.379 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6639 Biowin2 (Non-Linear Model) : 0.3686 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4825 (weeks-months) Biowin4 (Primary Survey Model) : 3.3602 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0739 Biowin6 (MITI Non-Linear Model): 0.0217 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7632 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): 4.52E-008 Pa (3.39E-010 mm Hg) Log Koa (Koawin est ): 14.379 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 66.4 Octanol/air (Koa) model: 58.7 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 = 99.3647 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.292 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 : 6.324E+005 Log Koc: 5.801 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 = 0.500 (BCF = 3.162) log Kow used: 1.35 (estimated) Volatilization from Water: Henry LC: 2.29E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.357E+011 hours (1.815E+010 days) Half-Life from Model Lake : 4.753E+012 hours (1.981E+011 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.00012 2.58 1000 Water 35.6 900 1000 Soil 64.3 1.8e+003 1000 Sediment 0.0837 8.1e+003 0 Persistence Time: 1.14e+003 hr
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