Try beta.chemspider
- Charge
2,2'-[(3,6-Dichloro-9-oxo-9H-fluorene-2,7-diyl)bis(oxy)]bis(N,N-diethylethanaminium)
Clc3cc2c1cc(Cl)c(OCC[NH+](CC)CC)cc1C(=O)c2cc3OCC[NH+](CC)CC
InChI=1S/C25H32Cl2N2O3/c1-5-28(6-2)9-11-31-23-15-19-17(13-21(23)26)18-14-22(27)24(16-20(18)25(19)30)32-12-10-29(7-3)8-4/h13-16H,5-12H2,1-4H3/p+2
HLXSBCYARPPGGN-UHFFFAOYSA-P
CSID:5358738, http://www.chemspider.com/Chemical-Structure.5358738.html (accessed 14:18, Jun 14, 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) = 6.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.56 (Adapted Stein & Brown method) Melting Pt (deg C): 238.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.17E-012 (Modified Grain method) Subcooled liquid VP: 1.05E-009 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): 0.002836 log Kow used: 6.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0054862 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.150E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.36 (KowWin est) Log Kaw used: -13.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.505 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0146 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0781 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3813 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0665 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6461 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): 1.4E-007 Pa (1.05E-009 mm Hg) Log Koa (Koawin est ): 19.505 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.4 Octanol/air (Koa) model: 7.85E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 245.5648 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.523 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.519E+005 Log Koc: 5.546 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 = 3.357 (BCF = 2277) log Kow used: 6.36 (estimated) Volatilization from Water: Henry LC: 1.75E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.326E+011 hours (3.052E+010 days) Half-Life from Model Lake : 7.992E+012 hours (3.33E+011 days) Removal In Wastewater Treatment: Total removal: 93.21 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.43 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 2.3e-006 1.05 1000 Water 0.883 4.32e+003 1000 Soil 56.5 8.64e+003 1000 Sediment 42.6 3.89e+004 0 Persistence Time: 1.39e+004 hr
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