1-(4-Aminophenyl)-1-octanone
CCCCCCCC(=O)c1ccc(cc1)N
InChI=1S/C14H21NO/c1-2-3-4-5-6-7-14(16)12-8-10-13(15)11-9-12/h8-11H,2-7,15H2,1H3
IMQPGJKTCYTPEI-UHFFFAOYSA-N
CSID:40908, http://www.chemspider.com/Chemical-Structure.40908.html (accessed 14:26, Nov 30, 2023)
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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.50 (Adapted Stein & Brown method) Melting Pt (deg C): 107.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-005 (Modified Grain method) Subcooled liquid VP: 0.000178 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): 23.87 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 79.219 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-008 atm-m3/mole Group Method: 3.54E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.373E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -6.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.810 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5246 Biowin2 (Non-Linear Model) : 0.3493 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8554 (weeks ) Biowin4 (Primary Survey Model) : 3.6698 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3495 Biowin6 (MITI Non-Linear Model): 0.2456 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4567 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): 0.0237 Pa (0.000178 mm Hg) Log Koa (Koawin est ): 9.810 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000126 Octanol/air (Koa) model: 0.00158 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00454 Mackay model : 0.01 Octanol/air (Koa) model: 0.113 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.0268 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.177 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00728 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 515.6 Log Koc: 2.712 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 = 1.311 (BCF = 20.49) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 3.54E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.45E+004 hours (1021 days) Half-Life from Model Lake : 2.673E+005 hours (1.114E+004 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 0.168 2.35 1000 Water 22 360 1000 Soil 76.4 720 1000 Sediment 1.48 3.24e+003 0 Persistence Time: 528 hr
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