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4-Allyl-2-methoxy-1-[3-(2-methoxy-4-methylphenoxy)propoxy]benzene
Cc1ccc(c(c1)OC)OCCCOc2ccc(cc2OC)CC=C
InChI=1S/C21H26O4/c1-5-7-17-9-11-19(21(15-17)23-4)25-13-6-12-24-18-10-8-16(2)14-20(18)22-3/h5,8-11,14-15H,1,6-7,12-13H2,2-4H3
CLYPHAISSQKVLO-UHFFFAOYSA-N
CSID:1706817, http://www.chemspider.com/Chemical-Structure.1706817.html (accessed 03:45, May 22, 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) = 5.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.41 (Adapted Stein & Brown method) Melting Pt (deg C): 160.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.58E-008 (Modified Grain method) Subcooled liquid VP: 2.36E-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): 0.1799 log Kow used: 5.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0023196 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.399E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.37 (KowWin est) Log Kaw used: -6.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.625 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2215 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0602 (months ) Biowin4 (Primary Survey Model) : 3.5251 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6770 Biowin6 (MITI Non-Linear Model): 0.5614 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1803 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): 0.000315 Pa (2.36E-006 mm Hg) Log Koa (Koawin est ): 11.625 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00953 Octanol/air (Koa) model: 0.104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.256 Mackay model : 0.433 Octanol/air (Koa) model: 0.892 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.7874 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.918 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.344 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.45E+005 Log Koc: 5.810 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 = 3.432 (BCF = 2703) log Kow used: 5.37 (estimated) Volatilization from Water: Henry LC: 1.36E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.967E+004 hours (3319 days) Half-Life from Model Lake : 8.692E+005 hours (3.622E+004 days) Removal In Wastewater Treatment: Total removal: 86.41 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.67 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 0.0199 1.7 1000 Water 5.75 1.44e+003 1000 Soil 56 2.88e+003 1000 Sediment 38.2 1.3e+004 0 Persistence Time: 3.02e+003 hr
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