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2-Hexyl-3-hydroxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
CCCCCCc1cc2c(cc1O)oc(=O)c3c2CCCC3
InChI=1S/C19H24O3/c1-2-3-4-5-8-13-11-16-14-9-6-7-10-15(14)19(21)22-18(16)12-17(13)20/h11-12,20H,2-10H2,1H3
JLNYZLRDYKPQAJ-UHFFFAOYSA-N
CSID:4609074, http://www.chemspider.com/Chemical-Structure.4609074.html (accessed 03:42, Jun 5, 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) = 5.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.41 (Adapted Stein & Brown method) Melting Pt (deg C): 182.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-009 (Modified Grain method) Subcooled liquid VP: 6.6E-008 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): 0.6841 log Kow used: 5.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1749 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.28E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.782E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.66 (KowWin est) Log Kaw used: -6.590 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.250 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0576 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9554 (weeks ) Biowin4 (Primary Survey Model) : 3.8835 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4641 Biowin6 (MITI Non-Linear Model): 0.3982 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0026 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): 8.8E-006 Pa (6.6E-008 mm Hg) Log Koa (Koawin est ): 12.250 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.341 Octanol/air (Koa) model: 0.437 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.925 Mackay model : 0.965 Octanol/air (Koa) model: 0.972 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.3373 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.796 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): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.731E+004 Log Koc: 4.828 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 = 3.656 (BCF = 4533) log Kow used: 5.66 (estimated) Volatilization from Water: Henry LC: 6.28E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.616E+005 hours (6733 days) Half-Life from Model Lake : 1.763E+006 hours (7.346E+004 days) Removal In Wastewater Treatment: Total removal: 89.99 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.24 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 0.00154 0.0254 1000 Water 10.7 360 1000 Soil 43.7 720 1000 Sediment 45.6 3.24e+003 0 Persistence Time: 794 hr
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