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4-(4-Benzyl-1-piperazinyl)-1-butanamine
c1ccc(cc1)CN2CCN(CC2)CCCCN
InChI=1S/C15H25N3/c16-8-4-5-9-17-10-12-18(13-11-17)14-15-6-2-1-3-7-15/h1-3,6-7H,4-5,8-14,16H2
CELVPVTXKMNJMA-UHFFFAOYSA-N
CSID:19282936, http://www.chemspider.com/Chemical-Structure.19282936.html (accessed 14:57, May 13, 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) = 1.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.35 (Adapted Stein & Brown method) Melting Pt (deg C): 126.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.63E-006 (Modified Grain method) Subcooled liquid VP: 8.83E-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): 1.81e+004 log Kow used: 1.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0377e+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 : 2.06E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.552E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.33 (KowWin est) Log Kaw used: -11.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.405 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5012 Biowin2 (Non-Linear Model) : 0.1150 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1893 (months ) Biowin4 (Primary Survey Model) : 2.9630 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1018 Biowin6 (MITI Non-Linear Model): 0.0311 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7787 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): 0.0118 Pa (8.83E-005 mm Hg) Log Koa (Koawin est ): 12.405 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000255 Octanol/air (Koa) model: 0.624 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00912 Mackay model : 0.02 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 233.4615 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.550 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0145 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.995E+004 Log Koc: 4.476 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 = 0.327 (BCF = 2.122) log Kow used: 1.33 (estimated) Volatilization from Water: Henry LC: 2.06E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.47E+009 hours (1.863E+008 days) Half-Life from Model Lake : 4.877E+010 hours (2.032E+009 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 2.02e-006 1.1 1000 Water 38.1 1.44e+003 1000 Soil 61.8 2.88e+003 1000 Sediment 0.0901 1.3e+004 0 Persistence Time: 1.4e+003 hr
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