Try beta.chemspider
2-[4-(2-Methylphenyl)-1-piperazinyl]ethanamine
Cc1ccccc1N2CCN(CC2)CCN
InChI=1S/C13H21N3/c1-12-4-2-3-5-13(12)16-10-8-15(7-6-14)9-11-16/h2-5H,6-11,14H2,1H3
LBPUXJVDEJKNGK-UHFFFAOYSA-N
CSID:3929695, http://www.chemspider.com/Chemical-Structure.3929695.html (accessed 05:21, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 333.69 (Adapted Stein & Brown method) Melting Pt (deg C): 121.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-005 (Modified Grain method) Subcooled liquid VP: 0.00032 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): 2.622e+004 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4991e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.75E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.907E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -9.814 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.134 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4411 Biowin2 (Non-Linear Model) : 0.0539 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1545 (months ) Biowin4 (Primary Survey Model) : 2.9300 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1753 Biowin6 (MITI Non-Linear Model): 0.0400 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3179 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): 0.0427 Pa (0.00032 mm Hg) Log Koa (Koawin est ): 11.134 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.03E-005 Octanol/air (Koa) model: 0.0334 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00253 Mackay model : 0.00559 Octanol/air (Koa) model: 0.728 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 330.8954 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.274 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00406 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1792 Log Koc: 3.253 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 = 0.319 (BCF = 2.082) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 3.75E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.312E+008 hours (9.634E+006 days) Half-Life from Model Lake : 2.522E+009 hours (1.051E+008 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 3.67e-005 0.776 1000 Water 38.3 1.44e+003 1000 Soil 61.6 2.88e+003 1000 Sediment 0.0902 1.3e+004 0 Persistence Time: 1.4e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight