Try beta.chemspider
1,1'-[9H-Fluorene-9,9-diylbis(4,1-phenyleneoxy)]di(2-propanol)
OC(C)COc1ccc(cc1)C4(c2ccccc2c3c4cccc3)c5ccc(OCC(O)C)cc5
InChI=1S/C31H30O4/c1-21(32)19-34-25-15-11-23(12-16-25)31(24-13-17-26(18-14-24)35-20-22(2)33)29-9-5-3-7-27(29)28-8-4-6-10-30(28)31/h3-18,21-22,32-33H,19-20H2,1-2H3
MJMYTWUUAMWUNG-UHFFFAOYSA-N
CSID:9071189, http://www.chemspider.com/Chemical-Structure.9071189.html (accessed 00:20, Jul 6, 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) = 6.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.50 (Adapted Stein & Brown method) Melting Pt (deg C): 267.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-017 (Modified Grain method) Subcooled liquid VP: 9.52E-015 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): 0.000259 log Kow used: 6.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00029658 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.907E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.49 (KowWin est) Log Kaw used: -12.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.680 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9228 Biowin2 (Non-Linear Model) : 0.8009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1597 (months ) Biowin4 (Primary Survey Model) : 3.4343 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2342 Biowin6 (MITI Non-Linear Model): 0.0366 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8423 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): 1.27E-012 Pa (9.52E-015 mm Hg) Log Koa (Koawin est ): 18.680 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.36E+006 Octanol/air (Koa) model: 1.17E+006 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 = 91.0562 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.410 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.166E+005 Log Koc: 5.336 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 = 3.649 (BCF = 4461) log Kow used: 6.49 (estimated) Volatilization from Water: Henry LC: 1.58E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.004E+010 hours (3.335E+009 days) Half-Life from Model Lake : 8.732E+011 hours (3.638E+010 days) Removal In Wastewater Treatment: Total removal: 93.42 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.65 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 0.0261 2.82 1000 Water 1.92 1.44e+003 1000 Soil 34 2.88e+003 1000 Sediment 64 1.3e+004 0 Persistence Time: 4.46e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight