N,N'-(4-Methyl-1,3-phenylene)di(1-piperidinecarboxamide)
Cc1ccc(cc1NC(=O)N2CCCCC2)NC(=O)N3CCCCC3
InChI=1S/C19H28N4O2/c1-15-8-9-16(20-18(24)22-10-4-2-5-11-22)14-17(15)21-19(25)23-12-6-3-7-13-23/h8-9,14H,2-7,10-13H2,1H3,(H,20,24)(H,21,25)
PPWYBOCLKAIBDX-UHFFFAOYSA-N
CSID:303000, http://www.chemspider.com/Chemical-Structure.303000.html (accessed 12:29, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.59 (Adapted Stein & Brown method) Melting Pt (deg C): 232.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-011 (Modified Grain method) Subcooled liquid VP: 2.26E-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): 6.953 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0179 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 : 1.30E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.605E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -17.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.765 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6382 Biowin2 (Non-Linear Model) : 0.2132 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3631 (weeks-months) Biowin4 (Primary Survey Model) : 3.2822 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0492 Biowin6 (MITI Non-Linear Model): 0.0123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0221 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): 3.01E-007 Pa (2.26E-009 mm Hg) Log Koa (Koawin est ): 20.765 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96 Octanol/air (Koa) model: 1.43E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.4549 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.559 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9025 Log Koc: 3.955 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 = 1.990 (BCF = 97.69) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 1.3E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.359E+015 hours (3.483E+014 days) Half-Life from Model Lake : 9.119E+016 hours (3.799E+015 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 5.84e-010 1.12 1000 Water 11.6 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.822 8.1e+003 0 Persistence Time: 1.84e+003 hr
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