Try beta.chemspider
- Double-bond stereo
(10E,14E)-4,12-Dihydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethyl-2,10,14-hexadecatrien-5-one
Cc1cc(cc(c1O)C/C=C(\C)/CC(/C=C(\C)/CCCC(C)C(=O)C(C=C(C)C)O)O)OC
InChI=1S/C28H42O5/c1-18(2)13-26(30)28(32)21(5)10-8-9-19(3)14-24(29)15-20(4)11-12-23-17-25(33-7)16-22(6)27(23)31/h11,13-14,16-17,21,24,26,29-31H,8-10,12,15H2,1-7H3/b19-14+,20-11+
DDLNEFCPSLEGBF-XNXVHQMYSA-N
CSID:10310361, http://www.chemspider.com/Chemical-Structure.10310361.html (accessed 15:15, Apr 24, 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) = 7.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.97 (Adapted Stein & Brown method) Melting Pt (deg C): 245.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-015 (Modified Grain method) Subcooled liquid VP: 3.16E-013 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): 0.001415 log Kow used: 7.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15558 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.416E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.67 (KowWin est) Log Kaw used: -9.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.728 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2105 Biowin2 (Non-Linear Model) : 0.9302 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3316 (weeks-months) Biowin4 (Primary Survey Model) : 3.4025 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1160 Biowin6 (MITI Non-Linear Model): 0.0177 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8076 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): 4.21E-011 Pa (3.16E-013 mm Hg) Log Koa (Koawin est ): 16.728 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.12E+004 Octanol/air (Koa) model: 1.31E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 383.5518 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.078 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7987 Log Koc: 3.902 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 = 3.246 (BCF = 1762) log Kow used: 7.67 (estimated) Volatilization from Water: Henry LC: 2.14E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.859E+007 hours (2.441E+006 days) Half-Life from Model Lake : 6.392E+008 hours (2.663E+007 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.0025 0.162 1000 Water 1.96 900 1000 Soil 28.3 1.8e+003 1000 Sediment 69.8 8.1e+003 0 Persistence Time: 3.08e+003 hr
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