Try beta.chemspider
2,5-Bis[1-(2-furyl)cyclohexyl]furan
c1cc(oc1)C2(CCCCC2)c3ccc(o3)C4(CCCCC4)c5ccco5
InChI=1S/C24H28O3/c1-3-13-23(14-4-1,19-9-7-17-25-19)21-11-12-22(27-21)24(15-5-2-6-16-24)20-10-8-18-26-20/h7-12,17-18H,1-6,13-16H2
XLFLTUDKRCMWKS-UHFFFAOYSA-N
CSID:1253314, http://www.chemspider.com/Chemical-Structure.1253314.html (accessed 01:56, Apr 27, 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) = 9.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.68 (Adapted Stein & Brown method) Melting Pt (deg C): 176.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.72E-008 (Modified Grain method) Subcooled liquid VP: 1.4E-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): 8.975e-005 log Kow used: 9.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0039942 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.988E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.08 (KowWin est) Log Kaw used: -2.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.322 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2062 Biowin2 (Non-Linear Model) : 0.0036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9695 (months ) Biowin4 (Primary Survey Model) : 3.0150 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0260 Biowin6 (MITI Non-Linear Model): 0.0204 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7960 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): 0.000187 Pa (1.4E-006 mm Hg) Log Koa (Koawin est ): 11.322 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0161 Octanol/air (Koa) model: 0.0515 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.367 Mackay model : 0.563 Octanol/air (Koa) model: 0.805 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.1305 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.599 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.465 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.173E+007 Log Koc: 7.714 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 = 1.965 (BCF = 92.36) log Kow used: 9.08 (estimated) Volatilization from Water: Henry LC: 0.00014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.932 hours Half-Life from Model Lake : 268.4 hours (11.18 days) Removal In Wastewater Treatment: Total removal: 94.03 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 0.0118 1.2 1000 Water 1.39 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.71e+003 hr
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