Try beta.chemspider
2,3,4-Tris[1-(2-methylphenyl)ethyl]phenol
Cc1ccccc1C(C)c2ccc(c(c2C(C)c3ccccc3C)C(C)c4ccccc4C)O
InChI=1S/C33H36O/c1-21-13-7-10-16-27(21)24(4)30-19-20-31(34)33(26(6)29-18-12-9-15-23(29)3)32(30)25(5)28-17-11-8-14-22(28)2/h7-20,24-26,34H,1-6H3
UWDAPGQTJHDQRR-UHFFFAOYSA-N
CSID:2286602, http://www.chemspider.com/Chemical-Structure.2286602.html (accessed 06:25, Jun 1, 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) = 9.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.22 (Adapted Stein & Brown method) Melting Pt (deg C): 239.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.47E-013 (Modified Grain method) Subcooled liquid VP: 9.27E-011 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): 3.48e-005 log Kow used: 9.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.7923e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.583E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.63 (KowWin est) Log Kaw used: -7.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.922 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9778 Biowin2 (Non-Linear Model) : 0.7328 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8150 (months ) Biowin4 (Primary Survey Model) : 2.8289 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3470 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0173 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): 1.24E-008 Pa (9.27E-011 mm Hg) Log Koa (Koawin est ): 16.922 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 243 Octanol/air (Koa) model: 2.05E+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 = 139.7448 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.918 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 : 1.969E+009 Log Koc: 9.294 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 = 1.213 (BCF = 16.34) log Kow used: 9.63 (estimated) Volatilization from Water: Henry LC: 1.25E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.921E+005 hours (4.134E+004 days) Half-Life from Model Lake : 1.082E+007 hours (4.51E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 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 0.0167 1.84 1000 Water 1.37 1.44e+003 1000 Soil 30.8 2.88e+003 1000 Sediment 67.8 1.3e+004 0 Persistence Time: 4.79e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight