Try beta.chemspider
- Double-bond stereo
3-{[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy}-8-methoxy-4-methyl-6H-benzo[c]chromen-6-one
Cc1c(ccc2c1oc(=O)c3c2ccc(c3)OC)OC/C=C(\C)/CCC=C(C)C
InChI=1S/C25H28O4/c1-16(2)7-6-8-17(3)13-14-28-23-12-11-21-20-10-9-19(27-5)15-22(20)25(26)29-24(21)18(23)4/h7,9-13,15H,6,8,14H2,1-5H3/b17-13+
AMFXLGCHDVIPPJ-GHRIWEEISA-N
CSID:4726974, http://www.chemspider.com/Chemical-Structure.4726974.html (accessed 19:03, May 21, 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) = 6.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.67 (Adapted Stein & Brown method) Melting Pt (deg C): 217.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.39E-011 (Modified Grain method) Subcooled liquid VP: 3.82E-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): 0.0004135 log Kow used: 6.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00063791 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.234E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.80 (KowWin est) Log Kaw used: -5.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.810 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0534 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2809 (weeks-months) Biowin4 (Primary Survey Model) : 3.5961 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5235 Biowin6 (MITI Non-Linear Model): 0.2006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1277 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): 5.09E-007 Pa (3.82E-009 mm Hg) Log Koa (Koawin est ): 11.810 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.89 Octanol/air (Koa) model: 0.158 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.927 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.0662 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.614 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.628E+005 Log Koc: 5.420 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 = 4.535 (BCF = 3.427e+004) log Kow used: 6.80 (estimated) Volatilization from Water: Henry LC: 2.39E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4855 hours (202.3 days) Half-Life from Model Lake : 5.313E+004 hours (2214 days) Removal In Wastewater Treatment: Total removal: 93.73 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.96 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 0.00406 0.254 1000 Water 2.29 900 1000 Soil 29.5 1.8e+003 1000 Sediment 68.2 8.1e+003 0 Persistence Time: 2.96e+003 hr
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