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N-(Adamantan-1-yl)-4-(4-methyl-1-piperazinyl)-3-nitrobenzamide
CN1CCN(CC1)c2ccc(cc2[N+](=O)[O-])C(=O)NC34CC5CC(C3)CC(C5)C4
InChI=1S/C22H30N4O3/c1-24-4-6-25(7-5-24)19-3-2-18(11-20(19)26(28)29)21(27)23-22-12-15-8-16(13-22)10-17(9-15)14-22/h2-3,11,15-17H,4-10,12-14H2,1H3,(H,23,27)
MHCWMSWSQABZAL-UHFFFAOYSA-N
CSID:2210496, http://www.chemspider.com/Chemical-Structure.2210496.html (accessed 15:31, May 21, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.22 (Adapted Stein & Brown method) Melting Pt (deg C): 239.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.58E-012 (Modified Grain method) Subcooled liquid VP: 9.49E-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): 0.6554 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.96 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.664E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -13.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.910 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1315 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3730 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6404 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3768 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.8774 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): 1.27E-007 Pa (9.49E-010 mm Hg) Log Koa (Koawin est ): 16.910 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.7 Octanol/air (Koa) model: 2E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.5065 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.847 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 : 9234 Log Koc: 3.965 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 = 2.265 (BCF = 184.2) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 2.13E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.487E+011 hours (2.286E+010 days) Half-Life from Model Lake : 5.986E+012 hours (2.494E+011 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 5.43e-006 1.69 1000 Water 4.22 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.21 3.89e+004 0 Persistence Time: 7.98e+003 hr
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