Try beta.chemspider
- Charge
1'-Cyclohexyl-4-methyl-1,4'-bipiperidinium
CC1CC[NH+](CC1)C2CC[NH+](CC2)C3CCCCC3
InChI=1S/C17H32N2/c1-15-7-11-18(12-8-15)17-9-13-19(14-10-17)16-5-3-2-4-6-16/h15-17H,2-14H2,1H3/p+2
LIVDPNYSDMDMOH-UHFFFAOYSA-P
CSID:3941505, http://www.chemspider.com/Chemical-Structure.3941505.html (accessed 10:21, Aug 1, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.14 (Adapted Stein & Brown method) Melting Pt (deg C): 108.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-005 (Modified Grain method) Subcooled liquid VP: 0.000203 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): 24.53 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2469 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.65E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.383E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -5.721 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2111 Biowin2 (Non-Linear Model) : 0.0055 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1052 (months ) Biowin4 (Primary Survey Model) : 2.8902 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0499 Biowin6 (MITI Non-Linear Model): 0.0166 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8350 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): 0.0271 Pa (0.000203 mm Hg) Log Koa (Koawin est ): 10.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000111 Octanol/air (Koa) model: 0.00491 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00399 Mackay model : 0.00879 Octanol/air (Koa) model: 0.282 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 245.1473 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.524 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00639 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.379E+004 Log Koc: 4.140 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 = 2.827 (BCF = 671) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 4.65E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.048E+004 hours (853.2 days) Half-Life from Model Lake : 2.235E+005 hours (9314 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 0.0236 1.05 1000 Water 11 1.44e+003 1000 Soil 75.8 2.88e+003 1000 Sediment 13.1 1.3e+004 0 Persistence Time: 1.95e+003 hr
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