1-Hydroxy-9-methoxy-3-(2-methyl-2-octanyl)-6H-benzo[c]chromen-6-one
CCCCCCC(C)(C)C1=CC(=C2C(=C1)OC(=O)C3=C2C=C(C=C3)OC)O
InChI=1S/C23H28O4/c1-5-6-7-8-11-23(2,3)15-12-19(24)21-18-14-16(26-4)9-10-17(18)22(25)27-20(21)13-15/h9-10,12-14,24H,5-8,11H2,1-4H3
ZAIKPEWFCSQNQB-UHFFFAOYSA-N
CSID:9443671, http://www.chemspider.com/Chemical-Structure.9443671.html (accessed 06:14, Mar 29, 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) = 5.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.84 (Adapted Stein & Brown method) Melting Pt (deg C): 222.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.36E-012 (Modified Grain method) Subcooled liquid VP: 9.51E-010 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): 0.01164 log Kow used: 5.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023198 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.066E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.95 (KowWin est) Log Kaw used: -7.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.872 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9185 Biowin2 (Non-Linear Model) : 0.9941 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6096 (weeks-months) Biowin4 (Primary Survey Model) : 3.7775 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5765 Biowin6 (MITI Non-Linear Model): 0.3476 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0508 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-007 Pa (9.51E-010 mm Hg) Log Koa (Koawin est ): 13.872 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.7 Octanol/air (Koa) model: 18.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.4252 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.331 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.264E+005 Log Koc: 5.514 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 = 3.884 (BCF = 7651) log Kow used: 5.95 (estimated) Volatilization from Water: Henry LC: 2.93E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.836E+006 hours (1.598E+005 days) Half-Life from Model Lake : 4.185E+007 hours (1.744E+006 days) Removal In Wastewater Treatment: Total removal: 91.93 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.16 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 0.0435 2.66 1000 Water 4.2 900 1000 Soil 38.3 1.8e+003 1000 Sediment 57.5 8.1e+003 0 Persistence Time: 2.5e+003 hr
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