Try beta.chemspider
3-Methyl-1-[(3,4,5-trimethoxybenzyl)oxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
Cc1cc2c(c(c1)OCc3cc(c(c(c3)OC)OC)OC)c4c(c(=O)o2)CCCC4
InChI=1S/C24H26O6/c1-14-9-18(22-16-7-5-6-8-17(16)24(25)30-19(22)10-14)29-13-15-11-20(26-2)23(28-4)21(12-15)27-3/h9-12H,5-8,13H2,1-4H3
BBLRGTKCVPOEDU-UHFFFAOYSA-N
CSID:1110620, http://www.chemspider.com/Chemical-Structure.1110620.html (accessed 15:21, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.32 (Adapted Stein & Brown method) Melting Pt (deg C): 230.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-011 (Modified Grain method) Subcooled liquid VP: 2.74E-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): 0.1467 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0049249 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.148E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -9.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.207 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3086 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1250 (months ) Biowin4 (Primary Survey Model) : 3.7244 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7144 Biowin6 (MITI Non-Linear Model): 0.5201 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2404 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): 3.65E-007 Pa (2.74E-009 mm Hg) Log Koa (Koawin est ): 14.207 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.21 Octanol/air (Koa) model: 39.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 323.4459 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.810 Min 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 Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.866E+005 Log Koc: 5.587 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 = 3.136 (BCF = 1368) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 1.45E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.181E+007 hours (3.409E+006 days) Half-Life from Model Lake : 8.924E+008 hours (3.718E+007 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 0.000546 0.025 1000 Water 9.07 1.44e+003 1000 Soil 64.4 2.88e+003 1000 Sediment 26.5 1.3e+004 0 Persistence Time: 2.17e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight