Try beta.chemspider
[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]phosphonic acid
O=P(O)(O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
InChI=1S/C14H23O4P/c1-13(2,3)10-7-9(19(16,17)18)8-11(12(10)15)14(4,5)6/h7-8,15H,1-6H3,(H2,16,17,18)
ZRKDOSNAKOLZTN-UHFFFAOYSA-N
CSID:8215178, http://www.chemspider.com/Chemical-Structure.8215178.html (accessed 22:36, May 17, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.24 (Adapted Stein & Brown method) Melting Pt (deg C): 86.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.03E-010 (Modified Grain method) Subcooled liquid VP: 3.15E-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): 151.3 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2869.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.999E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -14.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.064 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3592 Biowin2 (Non-Linear Model) : 0.0267 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1986 (months ) Biowin4 (Primary Survey Model) : 3.1675 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0787 Biowin6 (MITI Non-Linear Model): 0.0164 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4199 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): 4.2E-007 Pa (3.15E-009 mm Hg) Log Koa (Koawin est ): 17.064 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.14 Octanol/air (Koa) model: 2.84E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.9391 E-12 cm3/molecule-sec Half-Life = 1.347 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.167 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 134.4 Log Koc: 2.128 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 = 1.166 (BCF = 14.66) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 2.16E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.586E+012 hours (1.911E+011 days) Half-Life from Model Lake : 5.003E+013 hours (2.085E+012 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 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 3.02e-007 32.3 1000 Water 10.7 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.273 1.3e+004 0 Persistence Time: 2.69e+003 hr
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