Try beta.chemspider
1-[4-(2,4,4-Trimethyl-2-pentanyl)phenoxy]-3,6,9,12,15-pentaoxaheptadecane
CCOCCOCCOCCOCCOCCOc1ccc(cc1)C(C)(C)CC(C)(C)C
InChI=1S/C26H46O6/c1-7-27-12-13-28-14-15-29-16-17-30-18-19-31-20-21-32-24-10-8-23(9-11-24)26(5,6)22-25(2,3)4/h8-11H,7,12-22H2,1-6H3
JAPDKAAGEANMGE-UHFFFAOYSA-N
CSID:17279541, http://www.chemspider.com/Chemical-Structure.17279541.html (accessed 17:59, Apr 27, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.70 (Adapted Stein & Brown method) Melting Pt (deg C): 184.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.81E-009 (Modified Grain method) Subcooled liquid VP: 1.78E-007 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): 0.08157 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3723 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.08E-012 atm-m3/mole Group Method: 2.74E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.794E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -9.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.860 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.4417 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6687 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9133 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3257 Biowin6 (MITI Non-Linear Model): 0.0368 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4879 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): 2.37E-005 Pa (1.78E-007 mm Hg) Log Koa (Koawin est ): 14.860 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.126 Octanol/air (Koa) model: 178 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.82 Mackay model : 0.91 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.2985 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.231 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.865 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 58.12 Log Koc: 1.764 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 = 2.116 (BCF = 130.6) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 2.74E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.556E+011 hours (1.898E+010 days) Half-Life from Model Lake : 4.97E+012 hours (2.071E+011 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 2.87e-008 2.46 1000 Water 2.97 4.32e+003 1000 Soil 83.8 8.64e+003 1000 Sediment 13.2 3.89e+004 0 Persistence Time: 9.37e+003 hr
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