Try beta.chemspider
3-Hydroxy-4-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
Cc1c(ccc2c1oc(=O)c3c2CCCC3)O
InChI=1S/C14H14O3/c1-8-12(15)7-6-10-9-4-2-3-5-11(9)14(16)17-13(8)10/h6-7,15H,2-5H2,1H3
OLCPVIMTGKFYJC-UHFFFAOYSA-N
CSID:4479840, http://www.chemspider.com/Chemical-Structure.4479840.html (accessed 14:30, Jun 16, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.39 (Adapted Stein & Brown method) Melting Pt (deg C): 143.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-007 (Modified Grain method) Subcooled liquid VP: 2.32E-006 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): 212.4 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 436.15 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.068E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -7.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9826 Biowin2 (Non-Linear Model) : 0.9951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8121 (weeks ) Biowin4 (Primary Survey Model) : 3.7156 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5719 Biowin6 (MITI Non-Linear Model): 0.5760 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0460 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): 0.000309 Pa (2.32E-006 mm Hg) Log Koa (Koawin est ): 10.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0097 Octanol/air (Koa) model: 0.00627 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.259 Mackay model : 0.437 Octanol/air (Koa) model: 0.334 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.0129 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.828 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): 0.348 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3073 Log Koc: 3.488 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 = 1.766 (BCF = 58.3) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 1.52E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.845E+005 hours (2.435E+004 days) Half-Life from Model Lake : 6.377E+006 hours (2.657E+005 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 0.00249 0.0254 1000 Water 24.6 360 1000 Soil 74.8 720 1000 Sediment 0.601 3.24e+003 0 Persistence Time: 472 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight