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Bis[2-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]methanone
O=C(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)c2cc(cc(c2O)C(C)(C)C)C(C)(C)C
InChI=1S/C29H42O3/c1-26(2,3)17-13-19(24(31)21(15-17)28(7,8)9)23(30)20-14-18(27(4,5)6)16-22(25(20)32)29(10,11)12/h13-16,31-32H,1-12H3
ZVHVJOIZEVWUAP-UHFFFAOYSA-N
CSID:9092412, http://www.chemspider.com/Chemical-Structure.9092412.html (accessed 06:12, Jun 13, 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) = 11.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.86 (Adapted Stein & Brown method) Melting Pt (deg C): 219.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-012 (Modified Grain method) Subcooled liquid VP: 2.27E-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): 1.28e-006 log Kow used: 11.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0056593 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.658E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.38 (KowWin est) Log Kaw used: -4.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.598 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0414 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4716 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6583 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0384 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0679 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): 3.03E-008 Pa (2.27E-010 mm Hg) Log Koa (Koawin est ): 15.598 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 99.1 Octanol/air (Koa) model: 973 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 = 7.7799 E-12 cm3/molecule-sec Half-Life = 1.375 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.498 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 : 7.96E+006 Log Koc: 6.901 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: 11.38 (estimated) Volatilization from Water: Henry LC: 1.48E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 830.7 hours (34.61 days) Half-Life from Model Lake : 9238 hours (384.9 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 0.0428 33 1000 Water 0.655 4.32e+003 1000 Soil 46.9 8.64e+003 1000 Sediment 52.4 3.89e+004 0 Persistence Time: 1.28e+004 hr
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