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{3,3-Bis[(3,7-dimethyl-1,6-octadien-3-yl)oxy]propyl}benzene
CC(=CCCC(C)(C=C)OC(CCc1ccccc1)OC(C)(CCC=C(C)C)C=C)C
InChI=1S/C29H44O2/c1-9-28(7,22-14-16-24(3)4)30-27(21-20-26-18-12-11-13-19-26)31-29(8,10-2)23-15-17-25(5)6/h9-13,16-19,27H,1-2,14-15,20-23H2,3-8H3
AKQBPDWFCDLKKL-UHFFFAOYSA-N
CSID:2287242, http://www.chemspider.com/Chemical-Structure.2287242.html (accessed 12:04, Apr 24, 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) = 10.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.39 (Adapted Stein & Brown method) Melting Pt (deg C): 154.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.86E-008 (Modified Grain method) Subcooled liquid VP: 6.04E-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): 2.565e-006 log Kow used: 10.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0428e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.06E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.230E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.45 (KowWin est) Log Kaw used: -1.540 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.990 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3344 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7663 (months ) Biowin4 (Primary Survey Model) : 2.8450 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1793 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8292 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): 8.05E-005 Pa (6.04E-007 mm Hg) Log Koa (Koawin est ): 11.990 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0373 Octanol/air (Koa) model: 0.24 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.574 Mackay model : 0.749 Octanol/air (Koa) model: 0.95 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 254.3758 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.505 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.350006 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.111 Min Fraction sorbed to airborne particulates (phi): 0.661 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.305E+005 Log Koc: 5.864 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: 10.45 (estimated) Volatilization from Water: Henry LC: 0.000706 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.812 hours Half-Life from Model Lake : 214.4 hours (8.932 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 0.00246 0.242 1000 Water 1.39 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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