Try beta.chemspider
(3-{[4-(Decyloxy)benzyl]amino}propyl)phosphonic acid
O=P(O)(O)CCCNCc1ccc(OCCCCCCCCCC)cc1
InChI=1S/C20H36NO4P/c1-2-3-4-5-6-7-8-9-16-25-20-13-11-19(12-14-20)18-21-15-10-17-26(22,23)24/h11-14,21H,2-10,15-18H2,1H3,(H2,22,23,24)
FBCMYGRQSHHVQQ-UHFFFAOYSA-N
CSID:7997262, http://www.chemspider.com/Chemical-Structure.7997262.html (accessed 16:57, Jun 1, 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.06E-011 (Modified Grain method) Subcooled liquid VP: 2.58E-010 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): 0.7885 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8238 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.97E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.898E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -13.916 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.406 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9582 Biowin2 (Non-Linear Model) : 0.9392 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6120 (weeks-months) Biowin4 (Primary Survey Model) : 3.6810 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3644 Biowin6 (MITI Non-Linear Model): 0.1155 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7169 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): 3.44E-008 Pa (2.58E-010 mm Hg) Log Koa (Koawin est ): 19.406 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 87.2 Octanol/air (Koa) model: 6.25E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.2339 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.971 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3204 Log Koc: 3.506 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 = 2.526 (BCF = 335.6) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 2.97E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.87E+012 hours (1.613E+011 days) Half-Life from Model Lake : 4.222E+013 hours (1.759E+012 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 4.97e-006 1.94 1000 Water 5.5 900 1000 Soil 60 1.8e+003 1000 Sediment 34.5 8.1e+003 0 Persistence Time: 2.74e+003 hr
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