Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
2-[(2E,6E,10E,14R)-14,15-Dihydroxy-3,7,11,15-tetramethyl-2,6,10-hexadecatrien-1-yl]-6-methyl-1,4-benzenediol
Cc1cc(cc(c1O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC[C@H](C(C)(C)O)O)O
InChI=1S/C27H42O4/c1-19(10-8-12-21(3)14-16-25(29)27(5,6)31)9-7-11-20(2)13-15-23-18-24(28)17-22(4)26(23)30/h9,12-13,17-18,25,28-31H,7-8,10-11,14-16H2,1-6H3/b19-9+,20-13+,21-12+/t25-/m1/s1
IFICGHBDUBJMML-RILXQCJSSA-N
CSID:9822399, http://www.chemspider.com/Chemical-Structure.9822399.html (accessed 02:04, Jul 2, 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) = 8.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.46 (Adapted Stein & Brown method) Melting Pt (deg C): 238.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.55E-015 (Modified Grain method) Subcooled liquid VP: 9.33E-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): 0.0006444 log Kow used: 8.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.79018 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.31E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.001E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.27 (KowWin est) Log Kaw used: -12.025 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.295 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8583 Biowin2 (Non-Linear Model) : 0.3229 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1584 (months ) Biowin4 (Primary Survey Model) : 3.1448 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0569 Biowin6 (MITI Non-Linear Model): 0.0116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5167 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): 1.24E-010 Pa (9.33E-013 mm Hg) Log Koa (Koawin est ): 20.295 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.41E+004 Octanol/air (Koa) model: 4.84E+007 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 = 451.4985 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.057 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 : 1.735E+005 Log Koc: 5.239 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 = 2.415 (BCF = 259.9) log Kow used: 8.27 (estimated) Volatilization from Water: Henry LC: 2.31E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.26E+010 hours (2.192E+009 days) Half-Life from Model Lake : 5.738E+011 hours (2.391E+010 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00155 0.155 1000 Water 1.4 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.7e+003 hr
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