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4-{[(2,2-Dimethyl-1,3-dioxolan-4-yl)methoxy]methyl}-2,6-bis(2-methyl-2-propanyl)phenol
CC1(OCC(O1)COCc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)C
InChI=1S/C21H34O4/c1-19(2,3)16-9-14(10-17(18(16)22)20(4,5)6)11-23-12-15-13-24-21(7,8)25-15/h9-10,15,22H,11-13H2,1-8H3
SKOWQRVISCLQET-UHFFFAOYSA-N
CSID:3001436, http://www.chemspider.com/Chemical-Structure.3001436.html (accessed 15:33, Jun 16, 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) = 5.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.33 (Adapted Stein & Brown method) Melting Pt (deg C): 165.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.8E-008 (Modified Grain method) Subcooled liquid VP: 1.06E-006 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): 0.9976 log Kow used: 5.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.7381 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.42E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.757E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.12 (KowWin est) Log Kaw used: -8.854 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.974 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8974 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8186 (months ) Biowin4 (Primary Survey Model) : 2.8922 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0135 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7470 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): 0.000141 Pa (1.06E-006 mm Hg) Log Koa (Koawin est ): 13.974 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0212 Octanol/air (Koa) model: 23.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.434 Mackay model : 0.629 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.9340 E-12 cm3/molecule-sec Half-Life = 0.228 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.735 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 685.4 Log Koc: 2.836 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 = 2.790 (BCF = 616.9) log Kow used: 5.12 (estimated) Volatilization from Water: Henry LC: 3.42E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.205E+007 hours (1.335E+006 days) Half-Life from Model Lake : 3.496E+008 hours (1.457E+007 days) Removal In Wastewater Treatment: Total removal: 81.16 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.46 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 0.000251 5.47 1000 Water 5.68 1.44e+003 1000 Soil 71.9 2.88e+003 1000 Sediment 22.5 1.3e+004 0 Persistence Time: 3.65e+003 hr
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