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5,7-Bis(pentyloxy)-4-phenyl-2H-chromen-2-one
CCCCCOc1cc2c(c(cc(=O)o2)c3ccccc3)c(c1)OCCCCC
InChI=1S/C25H30O4/c1-3-5-10-14-27-20-16-22(28-15-11-6-4-2)25-21(19-12-8-7-9-13-19)18-24(26)29-23(25)17-20/h7-9,12-13,16-18H,3-6,10-11,14-15H2,1-2H3
ALRRYYLXIPRCCU-UHFFFAOYSA-N
CSID:1464848, http://www.chemspider.com/Chemical-Structure.1464848.html (accessed 10:51, Apr 24, 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) = 6.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.43 (Adapted Stein & Brown method) Melting Pt (deg C): 215.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.32E-011 (Modified Grain method) Subcooled liquid VP: 7.85E-009 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): 0.008191 log Kow used: 6.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00047159 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.639E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.57 (KowWin est) Log Kaw used: -6.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.937 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3427 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9700 (weeks ) Biowin4 (Primary Survey Model) : 4.2048 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7325 Biowin6 (MITI Non-Linear Model): 0.6393 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2539 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.05E-006 Pa (7.85E-009 mm Hg) Log Koa (Koawin est ): 12.937 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.87 Octanol/air (Koa) model: 2.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 257.9306 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.857 Min Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.902E+005 Log Koc: 5.591 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 = 2.855 (BCF = 716.5) log Kow used: 6.57 (estimated) Volatilization from Water: Henry LC: 1.05E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.108E+005 hours (4615 days) Half-Life from Model Lake : 1.208E+006 hours (5.035E+004 days) Removal In Wastewater Treatment: Total removal: 93.52 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.75 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 0.0214 0.521 1000 Water 4.93 360 1000 Soil 31.1 720 1000 Sediment 64 3.24e+003 0 Persistence Time: 1.14e+003 hr
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