Try beta.chemspider
- Double-bond stereo
4-{[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy}-9-methoxy-7H-furo[3,2-g]chromen-7-one
CC(=CCC/C(=C/COc1c2ccc(=O)oc2c(c3c1cco3)OC)/C)C
InChI=1S/C22H24O5/c1-14(2)6-5-7-15(3)10-12-25-19-16-8-9-18(23)27-21(16)22(24-4)20-17(19)11-13-26-20/h6,8-11,13H,5,7,12H2,1-4H3/b15-10+
OQHQALGVQDTJDN-XNTDXEJSSA-N
CSID:4944685, http://www.chemspider.com/Chemical-Structure.4944685.html (accessed 17:54, Apr 25, 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) = 6.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.44 (Adapted Stein & Brown method) Melting Pt (deg C): 198.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.7E-010 (Modified Grain method) Subcooled liquid VP: 2.52E-008 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): 0.01908 log Kow used: 6.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014416 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.27E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.401E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.32 (KowWin est) Log Kaw used: -5.874 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0101 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4090 (weeks-months) Biowin4 (Primary Survey Model) : 3.6994 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5413 Biowin6 (MITI Non-Linear Model): 0.2144 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6387 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): 3.36E-006 Pa (2.52E-008 mm Hg) Log Koa (Koawin est ): 12.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.893 Octanol/air (Koa) model: 0.384 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 0.968 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 394.3127 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.530 Min Ozone Reaction: OVERALL Ozone Rate Constant = 88.099998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.731 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.799E+004 Log Koc: 4.944 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 = 4.168 (BCF = 1.474e+004) log Kow used: 6.32 (estimated) Volatilization from Water: Henry LC: 3.27E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.437E+004 hours (1432 days) Half-Life from Model Lake : 3.751E+005 hours (1.563E+004 days) Removal In Wastewater Treatment: Total removal: 93.13 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.35 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 0.00367 0.211 1000 Water 3.03 900 1000 Soil 32 1.8e+003 1000 Sediment 65 8.1e+003 0 Persistence Time: 2.73e+003 hr
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