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4-(1-Piperidinylmethyl)benzaldehyde
C1CCN(CC1)CC2=CC=C(C=C2)C=O
InChI=1S/C13H17NO/c15-11-13-6-4-12(5-7-13)10-14-8-2-1-3-9-14/h4-7,11H,1-3,8-10H2
WWBOSCKXPMBVLG-UHFFFAOYSA-N
CSID:5503174, http://www.chemspider.com/Chemical-Structure.5503174.html (accessed 17:17, Apr 23, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 316.95 (Adapted Stein & Brown method) Melting Pt (deg C): 90.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000186 (Modified Grain method) Subcooled liquid VP: 0.00079 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): 1660 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3641.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.58E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.997E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -6.509 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7301 Biowin2 (Non-Linear Model) : 0.9938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5175 (weeks-months) Biowin4 (Primary Survey Model) : 3.4631 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5097 Biowin6 (MITI Non-Linear Model): 0.5249 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1053 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): 0.105 Pa (0.00079 mm Hg) Log Koa (Koawin est ): 9.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.85E-005 Octanol/air (Koa) model: 0.000524 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00103 Mackay model : 0.00227 Octanol/air (Koa) model: 0.0402 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.7669 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.081 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00165 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 945.5 Log Koc: 2.976 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 = 1.475 (BCF = 29.84) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 7.58E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.101E+005 hours (4589 days) Half-Life from Model Lake : 1.202E+006 hours (5.006E+004 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 0.0372 2.16 1000 Water 16.2 900 1000 Soil 83.5 1.8e+003 1000 Sediment 0.249 8.1e+003 0 Persistence Time: 1.37e+003 hr
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