Try beta.chemspider
2,2'-Methylenebis[5-(4-methylphenyl)furan]
Cc1ccc(cc1)c2ccc(o2)Cc3ccc(o3)c4ccc(cc4)C
InChI=1S/C23H20O2/c1-16-3-7-18(8-4-16)22-13-11-20(24-22)15-21-12-14-23(25-21)19-9-5-17(2)6-10-19/h3-14H,15H2,1-2H3
DQXCOTWTWOTCIR-UHFFFAOYSA-N
CSID:1459399, http://www.chemspider.com/Chemical-Structure.1459399.html (accessed 00:12, May 18, 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) = 7.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.62 (Adapted Stein & Brown method) Melting Pt (deg C): 182.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.72E-009 (Modified Grain method) Subcooled liquid VP: 2.53E-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): 0.002646 log Kow used: 7.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00093244 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.43E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.341E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.61 (KowWin est) Log Kaw used: -3.853 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.463 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7552 Biowin2 (Non-Linear Model) : 0.5191 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2489 (months ) Biowin4 (Primary Survey Model) : 3.1683 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1390 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1744 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): 3.37E-005 Pa (2.53E-007 mm Hg) Log Koa (Koawin est ): 11.463 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0889 Octanol/air (Koa) model: 0.0713 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.763 Mackay model : 0.877 Octanol/air (Koa) model: 0.851 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 180.9480 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.709 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.82 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.243E+007 Log Koc: 7.094 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 = 3.974 (BCF = 9422) log Kow used: 7.61 (estimated) Volatilization from Water: Henry LC: 3.43E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 311.2 hours (12.97 days) Half-Life from Model Lake : 3547 hours (147.8 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.0135 1.42 1000 Water 1.42 1.44e+003 1000 Soil 30.6 2.88e+003 1000 Sediment 68 1.3e+004 0 Persistence Time: 4.72e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight