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N,N-Diphenyl-4-(1-piperidinylcarbonyl)-1-piperazinecarboxamide
c1ccc(cc1)N(c2ccccc2)C(=O)N3CCN(CC3)C(=O)N4CCCCC4
InChI=1S/C23H28N4O2/c28-22(24-14-8-3-9-15-24)25-16-18-26(19-17-25)23(29)27(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-2,4-7,10-13H,3,8-9,14-19H2
KKQZYQWMBNAIEG-UHFFFAOYSA-N
CSID:858914, http://www.chemspider.com/Chemical-Structure.858914.html (accessed 23:06, Jun 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.46 (Adapted Stein & Brown method) Melting Pt (deg C): 222.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.01E-011 (Modified Grain method) Subcooled liquid VP: 7.83E-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): 3.749 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.472 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 : 2.19E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.279E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -17.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.508 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8169 Biowin2 (Non-Linear Model) : 0.7376 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3758 (weeks-months) Biowin4 (Primary Survey Model) : 3.2912 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1958 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7620 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): 1.04E-006 Pa (7.83E-009 mm Hg) Log Koa (Koawin est ): 20.508 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.87 Octanol/air (Koa) model: 7.91E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.3332 E-12 cm3/molecule-sec Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.127 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.713E+004 Log Koc: 4.827 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 = 1.968 (BCF = 92.79) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 2.19E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.297E+015 hours (2.207E+014 days) Half-Life from Model Lake : 5.778E+016 hours (2.408E+015 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 2.72e-010 4.26 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.769 8.1e+003 0 Persistence Time: 1.84e+003 hr
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