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4,4'-(2,2-Propanediyl)bis(2-sec-butylphenol)
Oc1ccc(cc1C(CC)C)C(c2ccc(O)c(c2)C(C)CC)(C)C
InChI=1S/C23H32O2/c1-7-15(3)19-13-17(9-11-21(19)24)23(5,6)18-10-12-22(25)20(14-18)16(4)8-2/h9-16,24-25H,7-8H2,1-6H3
XCUMMFDPFFDQEX-UHFFFAOYSA-N
CSID:9614100, http://www.chemspider.com/Chemical-Structure.9614100.html (accessed 10:24, Apr 24, 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) = 7.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.37 (Adapted Stein & Brown method) Melting Pt (deg C): 185.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.74E-010 (Modified Grain method) Subcooled liquid VP: 2.74E-008 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): 0.009828 log Kow used: 7.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.032666 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.11E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.617E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.54 (KowWin est) Log Kaw used: -8.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7425 Biowin2 (Non-Linear Model) : 0.3593 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1976 (months ) Biowin4 (Primary Survey Model) : 3.1453 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0263 Biowin6 (MITI Non-Linear Model): 0.0240 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4975 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): 3.65E-006 Pa (2.74E-008 mm Hg) Log Koa (Koawin est ): 16.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.821 Octanol/air (Koa) model: 3.4E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.967 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.5792 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.227 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.135E+006 Log Koc: 6.853 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 = 4.074 (BCF = 1.186e+004) log Kow used: 7.54 (estimated) Volatilization from Water: Henry LC: 6.11E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.768E+007 hours (7.368E+005 days) Half-Life from Model Lake : 1.929E+008 hours (8.037E+006 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.00443 2.46 1000 Water 1.24 1.44e+003 1000 Soil 40.1 2.88e+003 1000 Sediment 58.6 1.3e+004 0 Persistence Time: 5.85e+003 hr
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