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8-Hexyl-7-hydroxy-2,3-dihydrocyclopenta[c]chromen-4(1H)-one
CCCCCCc1cc2c(cc1O)oc(=O)c3c2CCC3
InChI=1S/C18H22O3/c1-2-3-4-5-7-12-10-15-13-8-6-9-14(13)18(20)21-17(15)11-16(12)19/h10-11,19H,2-9H2,1H3
HKRTWMSWQQWSPH-UHFFFAOYSA-N
CSID:4607674, http://www.chemspider.com/Chemical-Structure.4607674.html (accessed 11:09, May 11, 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.74 (Adapted Stein & Brown method) Melting Pt (deg C): 174.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.06E-009 (Modified Grain method) Subcooled liquid VP: 1.45E-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): 2.167 log Kow used: 5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3993 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.73E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.060E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: -6.714 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.884 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0643 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9864 (weeks ) Biowin4 (Primary Survey Model) : 3.9038 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4861 Biowin6 (MITI Non-Linear Model): 0.4392 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1226 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): 1.93E-005 Pa (1.45E-007 mm Hg) Log Koa (Koawin est ): 11.884 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.155 Octanol/air (Koa) model: 0.188 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.849 Mackay model : 0.925 Octanol/air (Koa) model: 0.938 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 158.5884 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.809 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.887 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.65E+004 Log Koc: 4.562 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 = 3.278 (BCF = 1898) log Kow used: 5.17 (estimated) Volatilization from Water: Henry LC: 4.73E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.095E+005 hours (8728 days) Half-Life from Model Lake : 2.285E+006 hours (9.522E+004 days) Removal In Wastewater Treatment: Total removal: 82.41 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.70 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 0.00199 0.0254 1000 Water 16.4 360 1000 Soil 56.6 720 1000 Sediment 26.9 3.24e+003 0 Persistence Time: 613 hr
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