Try beta.chemspider
2,2'-(Phenylmethylene)bis[4-methyl-6-(2-methyl-2-propanyl)phenol]
Cc1cc(c(c(c1)C(C)(C)C)O)C(c2ccccc2)c3cc(cc(c3O)C(C)(C)C)C
InChI=1S/C29H36O2/c1-18-14-21(26(30)23(16-18)28(3,4)5)25(20-12-10-9-11-13-20)22-15-19(2)17-24(27(22)31)29(6,7)8/h9-17,25,30-31H,1-8H3
OBAVEFZNJPQRRC-UHFFFAOYSA-N
CSID:3739379, http://www.chemspider.com/Chemical-Structure.3739379.html (accessed 09:51, Apr 26, 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) = 7.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.91 (Adapted Stein & Brown method) Melting Pt (deg C): 222.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-012 (Modified Grain method) Subcooled liquid VP: 1.31E-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): 0.002854 log Kow used: 7.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00022746 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.41E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.921E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.62 (KowWin est) Log Kaw used: -9.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.476 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7051 Biowin2 (Non-Linear Model) : 0.2678 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7645 (months ) Biowin4 (Primary Survey Model) : 2.8185 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1140 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6140 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): 1.75E-008 Pa (1.31E-010 mm Hg) Log Koa (Koawin est ): 17.476 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 172 Octanol/air (Koa) model: 7.35E+004 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 = 44.7544 E-12 cm3/molecule-sec Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.868 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 : 1.692E+008 Log Koc: 8.228 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 = 3.511 (BCF = 3242) log Kow used: 7.62 (estimated) Volatilization from Water: Henry LC: 3.41E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.504E+008 hours (1.46E+007 days) Half-Life from Model Lake : 3.823E+009 hours (1.593E+008 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.0268 5.74 1000 Water 1.31 1.44e+003 1000 Soil 36.2 2.88e+003 1000 Sediment 62.5 1.3e+004 0 Persistence Time: 5.33e+003 hr
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