Try beta.chemspider
Dimethyl 3,3'-(1-heptene-1,1-diyl)bis(6-methoxybenzoate)
CCCCCC=C(c1ccc(c(c1)C(=O)OC)OC)c2ccc(c(c2)C(=O)OC)OC
InChI=1S/C25H30O6/c1-6-7-8-9-10-19(17-11-13-22(28-2)20(15-17)24(26)30-4)18-12-14-23(29-3)21(16-18)25(27)31-5/h10-16H,6-9H2,1-5H3
VFLFBTIPVYDTOM-UHFFFAOYSA-N
CSID:348212, http://www.chemspider.com/Chemical-Structure.348212.html (accessed 07:12, 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) = 6.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.57 (Adapted Stein & Brown method) Melting Pt (deg C): 174.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-009 (Modified Grain method) Subcooled liquid VP: 8E-008 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): 0.01382 log Kow used: 6.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.032585 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.75E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.177E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.07 (KowWin est) Log Kaw used: -8.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.516 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2651 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7192 (weeks-months) Biowin4 (Primary Survey Model) : 4.1136 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7764 Biowin6 (MITI Non-Linear Model): 0.5781 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2781 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): 1.07E-005 Pa (8E-008 mm Hg) Log Koa (Koawin est ): 14.516 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.281 Octanol/air (Koa) model: 80.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.91 Mackay model : 0.957 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.2760 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.196 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 163.799988 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.075 Min Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.94E+004 Log Koc: 4.694 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.297E-001 L/mol-sec Kb Half-Life at pH 8: 61.866 days Kb Half-Life at pH 7: 1.694 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.971 (BCF = 9349) log Kow used: 6.07 (estimated) Volatilization from Water: Henry LC: 8.75E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.382E+007 hours (5.758E+005 days) Half-Life from Model Lake : 1.508E+008 hours (6.281E+006 days) Removal In Wastewater Treatment: Total removal: 92.43 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.66 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 0.00185 0.157 1000 Water 3.53 900 1000 Soil 39.5 1.8e+003 1000 Sediment 57 8.1e+003 0 Persistence Time: 2.8e+003 hr
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