Try beta.chemspider
2-Ammonioethyl (2-hexadecyl-1,3-dioxolan-4-yl)methyl phosphate
[O-]P(=O)(OCC[NH3+])OCC1COC(CCCCCCCCCCCCCCCC)O1
InChI=1S/C22H46NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-26-19-21(29-22)20-28-30(24,25)27-18-17-23/h21-22H,2-20,23H2,1H3,(H,24,25)
AVOFFLQZCDEPAB-UHFFFAOYSA-N
CSID:10478263, http://www.chemspider.com/Chemical-Structure.10478263.html (accessed 23:00, Jul 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) = 5.42 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): 1.78E-010 (Modified Grain method) Subcooled liquid VP: 7.58E-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): 0.3458 log Kow used: 5.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4917 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Surfactants-anionic Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.98E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.059E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.42 (KowWin est) Log Kaw used: -12.789 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.209 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1001 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5067 (weeks-months) Biowin4 (Primary Survey Model) : 3.4891 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3394 Biowin6 (MITI Non-Linear Model): 0.0362 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5283 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): 1.01E-007 Pa (7.58E-010 mm Hg) Log Koa (Koawin est ): 18.209 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.7 Octanol/air (Koa) model: 3.97E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.5572 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.056 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.709E+006 Log Koc: 6.673 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 = 1.697 (BCF = 49.74) log Kow used: 5.42 (estimated) Volatilization from Water: Henry LC: 3.98E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.126E+011 hours (1.303E+010 days) Half-Life from Model Lake : 3.41E+012 hours (1.421E+011 days) Removal In Wastewater Treatment: Total removal: 87.19 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.45 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 2.34e-005 2.11 1000 Water 5.89 900 1000 Soil 61.9 1.8e+003 1000 Sediment 32.2 8.1e+003 0 Persistence Time: 2.66e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight