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2,2'-[Oxybis(methylene)]bis[4,6-bis(2-methyl-2-propanyl)phenol]
CC(C)(C)c1cc(c(c(c1)C(C)(C)C)O)COCc2cc(cc(c2O)C(C)(C)C)C(C)(C)C
InChI=1S/C30H46O3/c1-27(2,3)21-13-19(25(31)23(15-21)29(7,8)9)17-33-18-20-14-22(28(4,5)6)16-24(26(20)32)30(10,11)12/h13-16,31-32H,17-18H2,1-12H3
YBMPLJHCFFZMKV-UHFFFAOYSA-N
CSID:1461175, http://www.chemspider.com/Chemical-Structure.1461175.html (accessed 15:45, May 23, 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) = 10.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.85 (Adapted Stein & Brown method) Melting Pt (deg C): 219.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-012 (Modified Grain method) Subcooled liquid VP: 2.12E-010 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): 1.114e-005 log Kow used: 10.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00080069 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-012 atm-m3/mole Group Method: 2.87E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.560E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.16 (KowWin est) Log Kaw used: -9.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.117 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3204 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4500 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6476 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3138 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9479 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): 2.83E-008 Pa (2.12E-010 mm Hg) Log Koa (Koawin est ): 20.117 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 106 Octanol/air (Koa) model: 3.21E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.0617 E-12 cm3/molecule-sec Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.787 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.544E+007 Log Koc: 7.189 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 = 0.500 (BCF = 3.162) log Kow used: 10.16 (estimated) Volatilization from Water: Henry LC: 2.87E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.35E+010 hours (1.813E+009 days) Half-Life from Model Lake : 4.746E+011 hours (1.977E+010 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.000156 5.57 1000 Water 0.587 4.32e+003 1000 Soil 52.5 8.64e+003 1000 Sediment 46.9 3.89e+004 0 Persistence Time: 1.5e+004 hr
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