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2,2'-Methylenebis[4-ethyl-6-(2-methyl-2-propanyl)phenol]
CCc1cc(c(c(c1)C(C)(C)C)O)Cc2cc(cc(c2O)C(C)(C)C)CC
InChI=1S/C25H36O2/c1-9-16-11-18(22(26)20(13-16)24(3,4)5)15-19-12-17(10-2)14-21(23(19)27)25(6,7)8/h11-14,26-27H,9-10,15H2,1-8H3
GPNYZBKIGXGYNU-UHFFFAOYSA-N
CSID:6662, http://www.chemspider.com/Chemical-Structure.6662.html (accessed 07:26, Apr 25, 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) = 8.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.96 (Adapted Stein & Brown method) Melting Pt (deg C): 197.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.85E-010 (Modified Grain method) MP (exp database): 119-122 deg C Subcooled liquid VP: 5E-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): 0.0004124 log Kow used: 8.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0027569 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.44E-011 atm-m3/mole Group Method: 1.90E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.879E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.95 (KowWin est) Log Kaw used: -8.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.467 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5999 Biowin2 (Non-Linear Model) : 0.1069 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8487 (months ) Biowin4 (Primary Survey Model) : 2.8829 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2516 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0546 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): 6.67E-007 Pa (5E-009 mm Hg) Log Koa (Koawin est ): 17.467 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.5 Octanol/air (Koa) model: 7.19E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.9402 E-12 cm3/molecule-sec Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.135 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.604E+007 Log Koc: 7.205 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 = 1.687 (BCF = 48.67) log Kow used: 8.95 (estimated) Volatilization from Water: Henry LC: 1.9E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.916E+007 hours (2.465E+006 days) Half-Life from Model Lake : 6.454E+008 hours (2.689E+007 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00126 6.27 1000 Water 1.15 1.44e+003 1000 Soil 41.8 2.88e+003 1000 Sediment 57 1.3e+004 0 Persistence Time: 6.2e+003 hr
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