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(2-Aminophenyl)(1-piperidinyl)methanone
c1ccc(c(c1)C(=O)N2CCCCC2)N
InChI=1S/C12H16N2O/c13-11-7-3-2-6-10(11)12(15)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9,13H2
YJTQPHOSNYIGPC-UHFFFAOYSA-N
CSID:485710, http://www.chemspider.com/Chemical-Structure.485710.html (accessed 17:10, May 4, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.88 (Adapted Stein & Brown method) Melting Pt (deg C): 124.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.1E-006 (Modified Grain method) Subcooled liquid VP: 6.89E-005 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): 1227 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8442.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.89E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.555E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -9.799 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.589 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6267 Biowin2 (Non-Linear Model) : 0.7094 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5586 (weeks-months) Biowin4 (Primary Survey Model) : 3.6501 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2049 Biowin6 (MITI Non-Linear Model): 0.1142 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9914 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): 0.00919 Pa (6.89E-005 mm Hg) Log Koa (Koawin est ): 11.589 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000327 Octanol/air (Koa) model: 0.0953 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0117 Mackay model : 0.0255 Octanol/air (Koa) model: 0.884 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.7891 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.012 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0186 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 187.5 Log Koc: 2.273 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 = 0.680 (BCF = 4.782) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 3.89E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.151E+008 hours (8.963E+006 days) Half-Life from Model Lake : 2.347E+009 hours (9.778E+007 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 4.09e-005 2.02 1000 Water 27.1 900 1000 Soil 72.8 1.8e+003 1000 Sediment 0.0842 8.1e+003 0 Persistence Time: 1.32e+003 hr
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