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(1-Piperidinylmethyl)[2-(2-pyridinyl)ethyl]phosphinic acid
c1ccnc(c1)CCP(=O)(CN2CCCCC2)O
InChI=1S/C13H21N2O2P/c16-18(17,12-15-9-4-1-5-10-15)11-7-13-6-2-3-8-14-13/h2-3,6,8H,1,4-5,7,9-12H2,(H,16,17)
DXMGXSLERYJGTB-UHFFFAOYSA-N
CSID:596453, http://www.chemspider.com/Chemical-Structure.596453.html (accessed 05:41, Jul 6, 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) = 0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.14 (Adapted Stein & Brown method) Melting Pt (deg C): 83.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-008 (Modified Grain method) Subcooled liquid VP: 9.97E-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): 5.839e+005 log Kow used: 0.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.669E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.95 (KowWin est) Log Kaw used: -13.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.192 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3147 Biowin2 (Non-Linear Model) : 0.0165 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0624 (months ) Biowin4 (Primary Survey Model) : 3.0854 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0297 Biowin6 (MITI Non-Linear Model): 0.0160 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6493 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): 1.33E-005 Pa (9.97E-008 mm Hg) Log Koa (Koawin est ): 14.192 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.226 Octanol/air (Koa) model: 38.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.891 Mackay model : 0.948 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.6504 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.238 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 94.54 Log Koc: 1.976 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: 0.95 (estimated) Volatilization from Water: Henry LC: 1.4E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.85E+011 hours (2.854E+010 days) Half-Life from Model Lake : 7.473E+012 hours (3.114E+011 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 1.44e-007 2.48 1000 Water 43.8 1.44e+003 1000 Soil 56.1 2.88e+003 1000 Sediment 0.0928 1.3e+004 0 Persistence Time: 1.28e+003 hr
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