Try beta.chemspider
- Double-bond stereo
1,2,3,4-Tetramethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]benzene
Cc1c(c(c(c(c1OC)OC)OC)OC)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
InChI=1S/C26H40O4/c1-18(2)12-10-13-19(3)14-11-15-20(4)16-17-22-21(5)23(27-6)25(29-8)26(30-9)24(22)28-7/h12,14,16H,10-11,13,15,17H2,1-9H3/b19-14+,20-16+
XUKZWFXRDDPNAW-XHGFWWIISA-N
CSID:4579892, http://www.chemspider.com/Chemical-Structure.4579892.html (accessed 03:46, 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) = 9.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.99 (Adapted Stein & Brown method) Melting Pt (deg C): 183.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.92E-009 (Modified Grain method) Subcooled liquid VP: 1.75E-007 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): 4.264e-005 log Kow used: 9.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.539e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.75E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.039E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.08 (KowWin est) Log Kaw used: -3.712 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.792 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1862 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8963 (months ) Biowin4 (Primary Survey Model) : 3.4181 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4589 Biowin6 (MITI Non-Linear Model): 0.1122 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3014 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): 2.33E-005 Pa (1.75E-007 mm Hg) Log Koa (Koawin est ): 12.792 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.129 Octanol/air (Koa) model: 1.52 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.823 Mackay model : 0.911 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 470.2277 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.377 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): 0.867 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.699E+006 Log Koc: 6.939 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 = 1.962 (BCF = 91.72) log Kow used: 9.08 (estimated) Volatilization from Water: Henry LC: 4.75E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 253.7 hours (10.57 days) Half-Life from Model Lake : 2938 hours (122.4 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00156 0.153 1000 Water 1.39 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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