Try beta.chemspider
Diethyl [(4-benzyl-1-piperazinyl)methyl]phosphonate
CCOP(=O)(CN1CCN(CC1)Cc2ccccc2)OCC
InChI=1S/C16H27N2O3P/c1-3-20-22(19,21-4-2)15-18-12-10-17(11-13-18)14-16-8-6-5-7-9-16/h5-9H,3-4,10-15H2,1-2H3
CPQDHKDKVMESSV-UHFFFAOYSA-N
CSID:165774, http://www.chemspider.com/Chemical-Structure.165774.html (accessed 15:44, Apr 26, 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) = 0.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.60 (Adapted Stein & Brown method) Melting Pt (deg C): 83.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-006 (Modified Grain method) Subcooled liquid VP: 4.1E-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): 1.503e+004 log Kow used: 0.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.3764e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.200E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.90 (KowWin est) Log Kaw used: -11.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.880 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3097 Biowin2 (Non-Linear Model) : 0.0138 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9903 (months ) Biowin4 (Primary Survey Model) : 2.8057 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2151 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1412 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): 0.000547 Pa (4.1E-006 mm Hg) Log Koa (Koawin est ): 12.880 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00549 Octanol/air (Koa) model: 1.86 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.165 Mackay model : 0.305 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.5821 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.545 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.235 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 459.7 Log Koc: 2.662 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 = 0.500 (BCF = 3.162) log Kow used: 0.90 (estimated) Volatilization from Water: Henry LC: 2.56E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.132E+010 hours (1.722E+009 days) Half-Life from Model Lake : 4.507E+011 hours (1.878E+010 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 3.35e-007 1.09 1000 Water 44.4 1.44e+003 1000 Soil 55.5 2.88e+003 1000 Sediment 0.0931 1.3e+004 0 Persistence Time: 1.26e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight