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1-Methyl-1-[2-(1-piperidinyl)ethyl]-3,4-dihydro-2(1H)-naphthalenone
CC1(c2ccccc2CCC1=O)CCN3CCCCC3
InChI=1S/C18H25NO/c1-18(11-14-19-12-5-2-6-13-19)16-8-4-3-7-15(16)9-10-17(18)20/h3-4,7-8H,2,5-6,9-14H2,1H3
RVXGRCNWGOHSDE-UHFFFAOYSA-N
CSID:2310106, http://www.chemspider.com/Chemical-Structure.2310106.html (accessed 14:11, Apr 26, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.47 (Adapted Stein & Brown method) Melting Pt (deg C): 142.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-006 (Modified Grain method) Subcooled liquid VP: 2.91E-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): 96.62 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 98.164 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.023E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -7.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.861 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2906 Biowin2 (Non-Linear Model) : 0.0093 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0351 (months ) Biowin4 (Primary Survey Model) : 2.9240 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2000 Biowin6 (MITI Non-Linear Model): 0.0942 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2161 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): 0.00388 Pa (2.91E-005 mm Hg) Log Koa (Koawin est ): 10.861 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000773 Octanol/air (Koa) model: 0.0178 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0272 Mackay model : 0.0583 Octanol/air (Koa) model: 0.588 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.6187 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.091 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0427 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.447E+004 Log Koc: 4.160 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 = 2.254 (BCF = 179.6) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 2.33E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.14E+005 hours (1.725E+004 days) Half-Life from Model Lake : 4.516E+006 hours (1.882E+005 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 0.00955 2.18 1000 Water 9.48 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 1.92 1.3e+004 0 Persistence Time: 2.59e+003 hr
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