Try beta.chemspider
(1,4-Dibenzyl-2-piperazinyl)methanol
C1CN(C(CN1CC2=CC=CC=C2)CO)CC3=CC=CC=C3
InChI=1S/C19H24N2O/c22-16-19-15-20(13-17-7-3-1-4-8-17)11-12-21(19)14-18-9-5-2-6-10-18/h1-10,19,22H,11-16H2
SOUPGWGAPDMYFM-UHFFFAOYSA-N
CSID:9003100, http://www.chemspider.com/Chemical-Structure.9003100.html (accessed 01:59, 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) = 1.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.62 (Adapted Stein & Brown method) Melting Pt (deg C): 168.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.47E-010 (Modified Grain method) Subcooled liquid VP: 2.83E-008 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): 2612 log Kow used: 1.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11527 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.35E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.414E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.99 (KowWin est) Log Kaw used: -12.863 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.853 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6108 Biowin2 (Non-Linear Model) : 0.2829 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2385 (months ) Biowin4 (Primary Survey Model) : 2.9833 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0864 Biowin6 (MITI Non-Linear Model): 0.0086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0081 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): 3.77E-006 Pa (2.83E-008 mm Hg) Log Koa (Koawin est ): 14.853 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.795 Octanol/air (Koa) model: 175 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.5712 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.339E+004 Log Koc: 4.127 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 = 0.184 (BCF = 1.526) log Kow used: 1.99 (estimated) Volatilization from Water: Henry LC: 3.35E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.009E+011 hours (1.254E+010 days) Half-Life from Model Lake : 3.283E+012 hours (1.368E+011 days) Removal In Wastewater Treatment: Total removal: 2.24 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.14 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 9.11e-007 1.15 1000 Water 23.4 1.44e+003 1000 Soil 76.5 2.88e+003 1000 Sediment 0.0912 1.3e+004 0 Persistence Time: 1.89e+003 hr
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