Try beta.chemspider
N,N'-1,3-Phenylenebis(2,3-dimethyl-1-piperidinecarboxamide)
CC1CCCN(C1C)C(=O)Nc2cccc(c2)NC(=O)N3CCCC(C3C)C
InChI=1S/C22H34N4O2/c1-15-8-6-12-25(17(15)3)21(27)23-19-10-5-11-20(14-19)24-22(28)26-13-7-9-16(2)18(26)4/h5,10-11,14-18H,6-9,12-13H2,1-4H3,(H,23,27)(H,24,28)
SMTHNRGBDWWTEJ-UHFFFAOYSA-N
CSID:565360, http://www.chemspider.com/Chemical-Structure.565360.html (accessed 10:30, May 15, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.95 (Adapted Stein & Brown method) Melting Pt (deg C): 242.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-012 (Modified Grain method) Subcooled liquid VP: 6.36E-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): 0.4234 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.032158 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.65E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.375E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -16.826 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.446 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5635 Biowin2 (Non-Linear Model) : 0.0773 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3450 (weeks-months) Biowin4 (Primary Survey Model) : 3.2901 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2352 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4262 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): 8.48E-008 Pa (6.36E-010 mm Hg) Log Koa (Koawin est ): 21.446 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 35.4 Octanol/air (Koa) model: 6.85E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 243.1785 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.528 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 : 4.079E+004 Log Koc: 4.611 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 = 2.855 (BCF = 715.5) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 3.65E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.154E+015 hours (1.314E+014 days) Half-Life from Model Lake : 3.44E+016 hours (1.433E+015 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 5.55e-009 1.06 1000 Water 9.66 900 1000 Soil 80.8 1.8e+003 1000 Sediment 9.52 8.1e+003 0 Persistence Time: 2.03e+003 hr
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