4,4'-(1,3-Phenylenedi-1,2-propanediyl)diphenol
CC(Cc1cccc(c1)CC(C)c2ccc(cc2)O)c3ccc(cc3)O
InChI=1S/C24H26O2/c1-17(21-6-10-23(25)11-7-21)14-19-4-3-5-20(16-19)15-18(2)22-8-12-24(26)13-9-22/h3-13,16-18,25-26H,14-15H2,1-2H3
KOWHWSRFLBFYRR-UHFFFAOYSA-N
CSID:2283057, http://www.chemspider.com/Chemical-Structure.2283057.html (accessed 23:48, Mar 28, 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) = 7.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.10 (Adapted Stein & Brown method) Melting Pt (deg C): 203.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89E-011 (Modified Grain method) Subcooled liquid VP: 2.22E-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): 0.01282 log Kow used: 7.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023382 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-012 atm-m3/mole Group Method: 1.86E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.028E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.36 (KowWin est) Log Kaw used: -10.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.590 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0329 Biowin2 (Non-Linear Model) : 0.9015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2469 (months ) Biowin4 (Primary Survey Model) : 3.1531 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2216 Biowin6 (MITI Non-Linear Model): 0.0086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7131 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): 2.96E-007 Pa (2.22E-009 mm Hg) Log Koa (Koawin est ): 17.590 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.1 Octanol/air (Koa) model: 9.55E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.9341 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.284 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.88E+007 Log Koc: 7.274 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 = 4.317 (BCF = 2.073e+004) log Kow used: 7.36 (estimated) Volatilization from Water: Henry LC: 1.86E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.859E+009 hours (2.441E+008 days) Half-Life from Model Lake : 6.392E+010 hours (2.663E+009 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 0.000218 2.57 1000 Water 1.21 1.44e+003 1000 Soil 42.4 2.88e+003 1000 Sediment 56.4 1.3e+004 0 Persistence Time: 6.17e+003 hr
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