Try beta.chemspider
- Charge
1,1'-[4,4'-Biphenyldiylbis(2-oxo-2,1-ethanediyl)]bis(1,4-dimethylpiperidinium)
CC1CC[N+](CC1)(C)CC(=O)c2ccc(cc2)c3ccc(cc3)C(=O)C[N+]4(CCC(CC4)C)C
InChI=1S/C30H42N2O2/c1-23-13-17-31(3,18-14-23)21-29(33)27-9-5-25(6-10-27)26-7-11-28(12-8-26)30(34)22-32(4)19-15-24(2)16-20-32/h5-12,23-24H,13-22H2,1-4H3/q+2
IKLBTWODMVWLJX-UHFFFAOYSA-N
CSID:81721, http://www.chemspider.com/Chemical-Structure.81721.html (accessed 07:32, Apr 24, 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) = -1.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 868.62 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.2E-022 (Modified Grain method) Subcooled liquid VP: 4.2E-018 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): 4.528e+004 log Kow used: -1.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010132 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.29E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.102E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.83 (KowWin est) Log Kaw used: -18.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.041 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5409 Biowin2 (Non-Linear Model) : 0.0113 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1317 (months ) Biowin4 (Primary Survey Model) : 3.1358 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0892 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2964 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): 5.6E-016 Pa (4.2E-018 mm Hg) Log Koa (Koawin est ): 17.041 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.36E+009 Octanol/air (Koa) model: 2.7E+004 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 = 76.3276 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.682 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 : 5.242E+005 Log Koc: 5.720 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: -1.83 (estimated) Volatilization from Water: Henry LC: 3.29E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.828E+017 hours (1.595E+016 days) Half-Life from Model Lake : 4.176E+018 hours (1.74E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0225 3.36 1000 Water 50.2 1.44e+003 1000 Soil 49.7 2.88e+003 1000 Sediment 0.0975 1.3e+004 0 Persistence Time: 1.1e+003 hr
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