Try beta.chemspider
- Double-bond stereo
7-{[(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl]oxy}-2H-chromen-2-one
CC(=CCC/C(=C/CC/C(=C/COc1ccc2ccc(=O)oc2c1)/C)/C)C
InChI=1S/C24H30O3/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-26-22-13-11-21-12-14-24(25)27-23(21)17-22/h7,9,11-15,17H,5-6,8,10,16H2,1-4H3/b19-9+,20-15+
GNMUGVNEWCZUAA-WOWYBKFKSA-N
CSID:1400852, http://www.chemspider.com/Chemical-Structure.1400852.html (accessed 14:06, 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) = 6.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.05 (Adapted Stein & Brown method) Melting Pt (deg C): 169.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63E-009 (Modified Grain method) Subcooled liquid VP: 8.24E-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): 0.01056 log Kow used: 6.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.038818 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 : 1.35E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.201E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.64 (KowWin est) Log Kaw used: -1.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3999 Biowin2 (Non-Linear Model) : 0.1757 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5208 (weeks-months) Biowin4 (Primary Survey Model) : 3.5382 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2652 Biowin6 (MITI Non-Linear Model): 0.0369 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0258 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): 1.1E-005 Pa (8.24E-008 mm Hg) Log Koa (Koawin est ): 7.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.273 Octanol/air (Koa) model: 1.94E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.908 Mackay model : 0.956 Octanol/air (Koa) model: 0.00155 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 505.8795 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.223 Min Ozone Reaction: OVERALL Ozone Rate Constant = 133.860001 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.328 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.142E+004 Log Koc: 4.711 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 = 4.411 (BCF = 2.574e+004) log Kow used: 6.64 (estimated) Volatilization from Water: Henry LC: 0.00135 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.784 hours Half-Life from Model Lake : 190.9 hours (7.954 days) Removal In Wastewater Treatment: Total removal: 93.64 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.62 percent Total to Air: 0.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00287 0.146 1000 Water 2.38 900 1000 Soil 32.3 1.8e+003 1000 Sediment 65.3 8.1e+003 0 Persistence Time: 2.69e+003 hr
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