Try beta.chemspider
1,4-Bis(3-methylbenzyl)piperazine
Cc1cccc(c1)CN2CCN(CC2)Cc3cccc(c3)C
InChI=1S/C20H26N2/c1-17-5-3-7-19(13-17)15-21-9-11-22(12-10-21)16-20-8-4-6-18(2)14-20/h3-8,13-14H,9-12,15-16H2,1-2H3
ANALMXREFYDTJG-UHFFFAOYSA-N
CSID:1029158, http://www.chemspider.com/Chemical-Structure.1029158.html (accessed 01:56, Apr 27, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.12 (Adapted Stein & Brown method) Melting Pt (deg C): 150.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59E-007 (Modified Grain method) Subcooled liquid VP: 8.73E-006 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): 39.75 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57.572 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.41E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.474E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -8.464 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.594 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3062 Biowin2 (Non-Linear Model) : 0.0114 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8892 (months ) Biowin4 (Primary Survey Model) : 2.7099 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2173 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3153 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): 0.00116 Pa (8.73E-006 mm Hg) Log Koa (Koawin est ): 12.594 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00258 Octanol/air (Koa) model: 0.964 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0852 Mackay model : 0.171 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 217.6776 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.590 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.635E+005 Log Koc: 5.561 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 = 2.483 (BCF = 304) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 8.41E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.195E+007 hours (4.977E+005 days) Half-Life from Model Lake : 1.303E+008 hours (5.43E+006 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 0.000426 1.18 1000 Water 8.38 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 3.45 1.3e+004 0 Persistence Time: 2.93e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight