Try beta.chemspider
Hexadecyl dihydrogen phosphate
CCCCCCCCCCCCCCCCOP(=O)(O)O
InChI=1S/C16H35O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h2-16H2,1H3,(H2,17,18,19)
ZUVCYFMOHFTGDM-UHFFFAOYSA-N
CSID:17994, http://www.chemspider.com/Chemical-Structure.17994.html (accessed 10:54, May 5, 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) = 6.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.33 (Adapted Stein & Brown method) Melting Pt (deg C): 87.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.1E-010 (Modified Grain method) Subcooled liquid VP: 1.64E-009 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): 0.01887 log Kow used: 6.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10145 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.218E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.65 (KowWin est) Log Kaw used: -8.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.808 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7025 Biowin2 (Non-Linear Model) : 0.5681 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7850 (weeks ) Biowin4 (Primary Survey Model) : 3.6516 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4946 Biowin6 (MITI Non-Linear Model): 0.4205 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8286 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): 2.19E-007 Pa (1.64E-009 mm Hg) Log Koa (Koawin est ): 14.808 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.7 Octanol/air (Koa) model: 158 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.5165 E-12 cm3/molecule-sec Half-Life = 0.246 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.949 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 : 1.883E+004 Log Koc: 4.275 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 = 2.923 (BCF = 836.7) log Kow used: 6.65 (estimated) Volatilization from Water: Henry LC: 1.7E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.184E+006 hours (2.577E+005 days) Half-Life from Model Lake : 6.746E+007 hours (2.811E+006 days) Removal In Wastewater Treatment: Total removal: 93.61 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.83 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 0.142 5.9 1000 Water 4.44 360 1000 Soil 34.9 720 1000 Sediment 60.5 3.24e+003 0 Persistence Time: 1.27e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight