Try beta.chemspider
(2,6-Pyridinediyldi-4,1-phenylene)bis(N,N-dimethylmethanamine)
CN(C)Cc1ccc(cc1)c2cccc(n2)c3ccc(cc3)CN(C)C
InChI=1S/C23H27N3/c1-25(2)16-18-8-12-20(13-9-18)22-6-5-7-23(24-22)21-14-10-19(11-15-21)17-26(3)4/h5-15H,16-17H2,1-4H3
RFLWYIRYGCLWPB-UHFFFAOYSA-N
CSID:130790, http://www.chemspider.com/Chemical-Structure.130790.html (accessed 01:01, Jul 6, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.58 (Adapted Stein & Brown method) Melting Pt (deg C): 199.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-009 (Modified Grain method) Subcooled liquid VP: 8.47E-008 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): 35.36 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 223.09 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.581E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -12.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.132 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0180 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7119 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7545 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5382 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0552 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): 1.13E-005 Pa (8.47E-008 mm Hg) Log Koa (Koawin est ): 16.132 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.266 Octanol/air (Koa) model: 3.33E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.906 Mackay model : 0.955 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.8020 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.784 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.38E+006 Log Koc: 6.529 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 = 2.256 (BCF = 180.4) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 1.25E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.706E+010 hours (3.628E+009 days) Half-Life from Model Lake : 9.498E+011 hours (3.957E+010 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 3.16e-007 1.57 1000 Water 4.23 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.18 3.89e+004 0 Persistence Time: 7.97e+003 hr
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