Try beta.chemspider
5,5'-(3,4-Hexanediyl)bis(2-methyl-1-benzofuran)
CCC(c1ccc2c(c1)cc(o2)C)C(CC)c3ccc4c(c3)cc(o4)C
InChI=1S/C24H26O2/c1-5-21(17-7-9-23-19(13-17)11-15(3)25-23)22(6-2)18-8-10-24-20(14-18)12-16(4)26-24/h7-14,21-22H,5-6H2,1-4H3
FFXGBNWZSHUVCL-UHFFFAOYSA-N
CSID:209727, http://www.chemspider.com/Chemical-Structure.209727.html (accessed 20:21, Apr 29, 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) = 8.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.97 (Adapted Stein & Brown method) Melting Pt (deg C): 176.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-008 (Modified Grain method) Subcooled liquid VP: 4.65E-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): 1.726e-005 log Kow used: 8.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00012581 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.275E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.74 (KowWin est) Log Kaw used: -3.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.769 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8013 Biowin2 (Non-Linear Model) : 0.5980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1341 (months ) Biowin4 (Primary Survey Model) : 3.0737 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0898 Biowin6 (MITI Non-Linear Model): 0.0112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9408 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): 6.2E-005 Pa (4.65E-007 mm Hg) Log Koa (Koawin est ): 11.769 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0484 Octanol/air (Koa) model: 0.144 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.636 Mackay model : 0.795 Octanol/air (Koa) model: 0.92 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.7742 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.615 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.715 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.063E+007 Log Koc: 7.315 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 = 2.423 (BCF = 264.6) log Kow used: 8.74 (estimated) Volatilization from Water: Henry LC: 2.29E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 49.49 hours (2.062 days) Half-Life from Model Lake : 696 hours (29 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0119 1.23 1000 Water 1.39 1.44e+003 1000 Soil 30.2 2.88e+003 1000 Sediment 68.4 1.3e+004 0 Persistence Time: 4.73e+003 hr
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