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2,6-Dimethyl-4-nonylphenol
CCCCCCCCCc1cc(c(c(c1)C)O)C
InChI=1S/C17H28O/c1-4-5-6-7-8-9-10-11-16-12-14(2)17(18)15(3)13-16/h12-13,18H,4-11H2,1-3H3
OJFDKJIDBSKDRV-UHFFFAOYSA-N
CSID:95731, http://www.chemspider.com/Chemical-Structure.95731.html (accessed 01:44, May 2, 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) = 7.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.96 (Adapted Stein & Brown method) Melting Pt (deg C): 110.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.41E-006 (Modified Grain method) Subcooled liquid VP: 3.74E-005 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): 0.08193 log Kow used: 7.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16243 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.27E-006 atm-m3/mole Group Method: 1.41E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.158E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.08 (KowWin est) Log Kaw used: -3.527 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.607 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0175 Biowin2 (Non-Linear Model) : 0.9814 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7804 (weeks ) Biowin4 (Primary Survey Model) : 3.5925 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4273 Biowin6 (MITI Non-Linear Model): 0.4010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3548 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): 0.00499 Pa (3.74E-005 mm Hg) Log Koa (Koawin est ): 10.607 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000602 Octanol/air (Koa) model: 0.00993 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0213 Mackay model : 0.0459 Octanol/air (Koa) model: 0.443 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.0873 E-12 cm3/molecule-sec Half-Life = 0.314 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.765 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0336 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.664E+005 Log Koc: 5.221 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 = 3.196 (BCF = 1569) log Kow used: 7.08 (estimated) Volatilization from Water: Henry LC: 1.41E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 67.05 hours (2.794 days) Half-Life from Model Lake : 863.7 hours (35.99 days) Removal In Wastewater Treatment: Total removal: 93.88 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.10 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 0.267 7.53 1000 Water 4.12 360 1000 Soil 28.9 720 1000 Sediment 66.7 3.24e+003 0 Persistence Time: 1.21e+003 hr
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