Try beta.chemspider
- Double-bond stereo
3-Hydroxy-5-methoxy-4-{[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]oxy}phthalaldehyde
CC(=CCC/C(=C/CC/C(=C/COc1c(cc(c(c1O)C=O)C=O)OC)/C)/C)C
InChI=1S/C24H32O5/c1-17(2)8-6-9-18(3)10-7-11-19(4)12-13-29-24-22(28-5)14-20(15-25)21(16-26)23(24)27/h8,10,12,14-16,27H,6-7,9,11,13H2,1-5H3/b18-10+,19-12+
HWVGIDRLIKEBPS-UBIAKTOFSA-N
CSID:4947721, http://www.chemspider.com/Chemical-Structure.4947721.html (accessed 03:57, Apr 27, 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) = 7.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.35 (Adapted Stein & Brown method) Melting Pt (deg C): 216.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-011 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 0.001168 log Kow used: 7.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.056127 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.07E-010 atm-m3/mole Group Method: 5.73E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.956E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.51 (KowWin est) Log Kaw used: -7.431 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.941 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5058 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2989 (weeks-months) Biowin4 (Primary Survey Model) : 3.8571 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0740 Biowin6 (MITI Non-Linear Model): 0.8844 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9341 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): 1.92E-007 Pa (1.44E-009 mm Hg) Log Koa (Koawin est ): 14.941 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.6 Octanol/air (Koa) model: 214 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 359.3679 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.430 Min Ozone Reaction: OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.793 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.959E+004 Log Koc: 4.292 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 = 4.108 (BCF = 1.283e+004) log Kow used: 7.51 (estimated) Volatilization from Water: Henry LC: 9.07E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.292E+006 hours (5.383E+004 days) Half-Life from Model Lake : 1.409E+007 hours (5.872E+005 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.00254 0.164 1000 Water 1.98 900 1000 Soil 28.4 1.8e+003 1000 Sediment 69.7 8.1e+003 0 Persistence Time: 3.07e+003 hr
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