Try beta.chemspider
- Double-bond stereo
(5E)-5-Methyl-7-(2,3,4,5-tetramethoxy-6-methylphenyl)-5-hepten-1-ol
Cc1c(c(c(c(c1OC)OC)OC)OC)C/C=C(\C)/CCCCO
InChI=1S/C19H30O5/c1-13(9-7-8-12-20)10-11-15-14(2)16(21-3)18(23-5)19(24-6)17(15)22-4/h10,20H,7-9,11-12H2,1-6H3/b13-10+
ZWSIESAPZRNMLS-JLHYYAGUSA-N
CSID:4579888, http://www.chemspider.com/Chemical-Structure.4579888.html (accessed 18:44, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.40 (Adapted Stein & Brown method) Melting Pt (deg C): 159.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-009 (Modified Grain method) Subcooled liquid VP: 2.51E-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): 3.42 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.93655 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.354E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -9.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.532 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3821 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2290 (months ) Biowin4 (Primary Survey Model) : 3.6603 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8390 Biowin6 (MITI Non-Linear Model): 0.7458 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8199 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): 3.35E-006 Pa (2.51E-008 mm Hg) Log Koa (Koawin est ): 13.532 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.896 Octanol/air (Koa) model: 8.36 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 299.5602 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.708 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 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 : 9081 Log Koc: 3.958 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 = 2.110 (BCF = 128.8) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 2.22E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.852E+007 hours (2.022E+006 days) Half-Life from Model Lake : 5.293E+008 hours (2.205E+007 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 0.00283 0.366 1000 Water 8.94 1.44e+003 1000 Soil 82.4 2.88e+003 1000 Sediment 8.62 1.3e+004 0 Persistence Time: 2.56e+003 hr
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