Try beta.chemspider
N,N'-Bis(4-methylphenyl)-1,4-piperazinedicarboxamide
Cc1ccc(cc1)NC(=O)N2CCN(CC2)C(=O)Nc3ccc(cc3)C
InChI=1S/C20H24N4O2/c1-15-3-7-17(8-4-15)21-19(25)23-11-13-24(14-12-23)20(26)22-18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3,(H,21,25)(H,22,26)
WDTQLUJPEWRMRU-UHFFFAOYSA-N
CSID:3271578, http://www.chemspider.com/Chemical-Structure.3271578.html (accessed 12:48, May 14, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.20 (Adapted Stein & Brown method) Melting Pt (deg C): 240.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.69E-012 (Modified Grain method) Subcooled liquid VP: 7.96E-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): 7.36 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28981 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 : 5.75E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.325E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -18.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.039 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6891 Biowin2 (Non-Linear Model) : 0.3012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2706 (weeks-months) Biowin4 (Primary Survey Model) : 3.2022 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1088 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1510 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): 1.06E-007 Pa (7.96E-010 mm Hg) Log Koa (Koawin est ): 22.039 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.3 Octanol/air (Koa) model: 2.69E+009 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 = 125.6978 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.021 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 : 1.432E+004 Log Koc: 4.156 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 = 1.924 (BCF = 83.98) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 5.75E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.912E+017 hours (7.965E+015 days) Half-Life from Model Lake : 2.085E+018 hours (8.689E+016 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 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 7.69e-011 2.04 1000 Water 11.8 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.689 8.1e+003 0 Persistence Time: 1.83e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight