Try beta.chemspider
Diisopropyl (6-hydroxy-2-naphthyl)phosphonate
O=P(OC(C)C)(OC(C)C)c1ccc2c(c1)ccc(O)c2
InChI=1S/C16H21O4P/c1-11(2)19-21(18,20-12(3)4)16-8-6-13-9-15(17)7-5-14(13)10-16/h5-12,17H,1-4H3
JCABNSREGCVHIU-UHFFFAOYSA-N
CSID:8908919, http://www.chemspider.com/Chemical-Structure.8908919.html (accessed 13:26, Jul 3, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.27 (Adapted Stein & Brown method) Melting Pt (deg C): 84.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-007 (Modified Grain method) Subcooled liquid VP: 4.51E-007 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): 86.11 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2445.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.701E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -10.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.524 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7166 Biowin2 (Non-Linear Model) : 0.3868 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5742 (weeks-months) Biowin4 (Primary Survey Model) : 3.4426 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1913 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3058 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): 6.01E-005 Pa (4.51E-007 mm Hg) Log Koa (Koawin est ): 13.524 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0499 Octanol/air (Koa) model: 8.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.643 Mackay model : 0.8 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.4433 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.831 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.721 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 902.2 Log Koc: 2.955 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 = 1.721 (BCF = 52.63) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 1.01E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.018E+009 hours (4.241E+007 days) Half-Life from Model Lake : 1.11E+010 hours (4.627E+008 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 2.23e-005 1.66 1000 Water 12.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.387 8.1e+003 0 Persistence Time: 1.8e+003 hr
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