Try beta.chemspider
- 1 of 1 defined stereocentres
(1R)-1-[4-(1-Piperidinyl)phenyl]ethanamine
c1cc(ccc1[C@H](N)C)N2CCCCC2
InChI=1S/C13H20N2/c1-11(14)12-5-7-13(8-6-12)15-9-3-2-4-10-15/h5-8,11H,2-4,9-10,14H2,1H3/t11-/m1/s1
TZRGEQLNGUDZDO-LLVKDONJSA-N
CSID:5536890, http://www.chemspider.com/Chemical-Structure.5536890.html (accessed 06:23, Jun 1, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.23 (Adapted Stein & Brown method) Melting Pt (deg C): 89.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000273 (Modified Grain method) Subcooled liquid VP: 0.00113 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): 1105 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7459.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.642E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -6.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.295 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5988 Biowin2 (Non-Linear Model) : 0.2678 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5173 (weeks-months) Biowin4 (Primary Survey Model) : 3.3082 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1749 Biowin6 (MITI Non-Linear Model): 0.0723 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0898 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): 0.151 Pa (0.00113 mm Hg) Log Koa (Koawin est ): 9.295 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E-005 Octanol/air (Koa) model: 0.000484 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000719 Mackay model : 0.00159 Octanol/air (Koa) model: 0.0373 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 241.1764 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.532 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00115 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2187 Log Koc: 3.340 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 = 1.630 (BCF = 42.61) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 1.33E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.293E+004 hours (2622 days) Half-Life from Model Lake : 6.866E+005 hours (2.861E+004 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 0.0332 1.06 1000 Water 17.3 900 1000 Soil 82.3 1.8e+003 1000 Sediment 0.42 8.1e+003 0 Persistence Time: 1.19e+003 hr
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