Try beta.chemspider
10-Methoxy-2,2,4-trimethyl-1,7,8,12b-tetrahydro-2H-benzo[6,7]cyclohepta[1,2,3-de]chromene-5,9-diol
Cc1c(cc2c3c1OC(CC3c4ccc(c(c4CC2)O)OC)(C)C)O
InChI=1S/C21H24O4/c1-11-16(22)9-12-5-6-14-13(7-8-17(24-4)19(14)23)15-10-21(2,3)25-20(11)18(12)15/h7-9,15,22-23H,5-6,10H2,1-4H3
PXUNBQVWLWLIHU-UHFFFAOYSA-N
CSID:542906, http://www.chemspider.com/Chemical-Structure.542906.html (accessed 20:40, Apr 26, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.35 (Adapted Stein & Brown method) Melting Pt (deg C): 198.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.8E-011 (Modified Grain method) Subcooled liquid VP: 4.55E-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): 0.1034 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35502 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.946E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -12.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.383 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1157 Biowin2 (Non-Linear Model) : 0.9938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9319 (months ) Biowin4 (Primary Survey Model) : 3.1627 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2518 Biowin6 (MITI Non-Linear Model): 0.0907 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3224 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): 6.07E-007 Pa (4.55E-009 mm Hg) Log Koa (Koawin est ): 17.383 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.95 Octanol/air (Koa) model: 5.93E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.9023 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.609 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.191E+005 Log Koc: 5.622 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 = 3.182 (BCF = 1520) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 1.11E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.732E+010 hours (4.055E+009 days) Half-Life from Model Lake : 1.062E+012 hours (4.424E+010 days) Removal In Wastewater Treatment: Total removal: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.25 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 1.1e-005 1.22 1000 Water 6 1.44e+003 1000 Soil 74 2.88e+003 1000 Sediment 20 1.3e+004 0 Persistence Time: 3.55e+003 hr
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