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N-{2-[4-(Diphenylmethyl)-1-piperazinyl]ethyl}-2,6-dimethyl-3-nitro-4-pyridinamine
Cc1cc(c(c(n1)C)[N+](=O)[O-])NCCN2CCN(CC2)C(c3ccccc3)c4ccccc4
InChI=1S/C26H31N5O2/c1-20-19-24(25(31(32)33)21(2)28-20)27-13-14-29-15-17-30(18-16-29)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,19,26H,13-18H2,1-2H3,(H,27,28)
QMCHYTVPUAJEMM-UHFFFAOYSA-N
CSID:181010, http://www.chemspider.com/Chemical-Structure.181010.html (accessed 01:20, Jul 7, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 729.90 (Adapted Stein & Brown method) Melting Pt (deg C): 319.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.77E-021 (Modified Grain method) Subcooled liquid VP: 1.01E-017 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): 490.4 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 742.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.06E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.715E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -27.431 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 29.201 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1016 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2479 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3730 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6452 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1400 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): 1.35E-015 Pa (1.01E-017 mm Hg) Log Koa (Koawin est ): 29.201 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E+009 Octanol/air (Koa) model: 3.9E+016 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.4646 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.545 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.145E+007 Log Koc: 7.498 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 = 0.664 (BCF = 4.608) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 9.06E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.366E+026 hours (5.69E+024 days) Half-Life from Model Lake : 1.49E+027 hours (6.207E+025 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 1.14e-011 1.09 1000 Water 29.9 4.32e+003 1000 Soil 70 8.64e+003 1000 Sediment 0.0951 3.89e+004 0 Persistence Time: 2.48e+003 hr
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