Try beta.chemspider
- Double-bond stereo
5,5'-[(E)-1,2-Ethenediylbis(tetrahydro-2H-pyran-6,2-diyl)]bis(2,2-dimethyl-1-pentanol)
OCC(C)(C)CCCC2OC(/C=C/C1OC(CCCC(C)(C)CO)CCC1)CCC2
InChI=1S/C26H48O4/c1-25(2,19-27)17-7-13-21-9-5-11-23(29-21)15-16-24-12-6-10-22(30-24)14-8-18-26(3,4)20-28/h15-16,21-24,27-28H,5-14,17-20H2,1-4H3/b16-15+
ONLHJHAIUZSFHG-FOCLMDBBSA-N
CSID:9548548, http://www.chemspider.com/Chemical-Structure.9548548.html (accessed 02:12, Apr 25, 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) = 7.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.41 (Adapted Stein & Brown method) Melting Pt (deg C): 202.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.75E-013 (Modified Grain method) Subcooled liquid VP: 4.35E-011 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): 0.001795 log Kow used: 7.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1606 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 : 1.96E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.790E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.12 (KowWin est) Log Kaw used: -8.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1997 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1391 (months ) Biowin4 (Primary Survey Model) : 3.1676 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4867 Biowin6 (MITI Non-Linear Model): 0.0648 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9010 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): 5.8E-009 Pa (4.35E-011 mm Hg) Log Koa (Koawin est ): 15.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 517 Octanol/air (Koa) model: 404 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.2664 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 154.8664 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.872 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.829 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 417.9 Log Koc: 2.621 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 = 4.649 (BCF = 4.455e+004) log Kow used: 7.12 (estimated) Volatilization from Water: Henry LC: 1.96E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.156E+006 hours (2.565E+005 days) Half-Life from Model Lake : 6.715E+007 hours (2.798E+006 days) Removal In Wastewater Treatment: Total removal: 93.89 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.11 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 0.00939 0.956 1000 Water 1.52 1.44e+003 1000 Soil 30.9 2.88e+003 1000 Sediment 67.6 1.3e+004 0 Persistence Time: 4.64e+003 hr
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