Try beta.chemspider
1-{2-[2-(2-Methoxyethoxy)ethoxy]ethoxy}-4-(2,4,4-trimethyl-2-pentanyl)benzene
CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOC
InChI=1S/C21H36O4/c1-20(2,3)17-21(4,5)18-7-9-19(10-8-18)25-16-15-24-14-13-23-12-11-22-6/h7-10H,11-17H2,1-6H3
HEUDUECKTWTQQR-UHFFFAOYSA-N
CSID:393701, http://www.chemspider.com/Chemical-Structure.393701.html (accessed 10:59, 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) = 5.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.58 (Adapted Stein & Brown method) Melting Pt (deg C): 136.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-006 (Modified Grain method) Subcooled liquid VP: 1.86E-005 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): 0.3128 log Kow used: 5.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5755 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.59E-009 atm-m3/mole Group Method: 4.45E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.091E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.01 (KowWin est) Log Kaw used: -6.407 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.417 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6983 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9118 (months ) Biowin4 (Primary Survey Model) : 3.0802 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3795 Biowin6 (MITI Non-Linear Model): 0.0955 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1033 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): 0.00248 Pa (1.86E-005 mm Hg) Log Koa (Koawin est ): 11.417 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00121 Octanol/air (Koa) model: 0.0641 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0419 Mackay model : 0.0882 Octanol/air (Koa) model: 0.837 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.9235 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.810 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.065 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 270.4 Log Koc: 2.432 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 = 2.160 (BCF = 144.7) log Kow used: 5.01 (estimated) Volatilization from Water: Henry LC: 4.45E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.47E+006 hours (1.029E+005 days) Half-Life from Model Lake : 2.695E+007 hours (1.123E+006 days) Removal In Wastewater Treatment: Total removal: 78.02 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.34 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 0.00177 3.62 1000 Water 6.18 1.44e+003 1000 Soil 74.5 2.88e+003 1000 Sediment 19.3 1.3e+004 0 Persistence Time: 3.46e+003 hr
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