Try beta.chemspider
- Double-bond stereo
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-Tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioic acid
C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O)/C)/C)/C=C/C=C(/C(=O)O)\C
InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+
PANKHBYNKQNAHN-MQQNZMFNSA-N
CSID:4444644, http://www.chemspider.com/Chemical-Structure.4444644.html (accessed 04:15, May 15, 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) = 5.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.44 (Adapted Stein & Brown method) Melting Pt (deg C): 191.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.88E-011 (Modified Grain method) MP (exp database): 286 deg C Subcooled liquid VP: 5.37E-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): 0.2206 log Kow used: 5.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0202 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.30E-011 atm-m3/mole Group Method: 1.77E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.348E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.82 (KowWin est) Log Kaw used: -8.870 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.690 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7366 Biowin2 (Non-Linear Model) : 0.4089 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2026 (weeks ) Biowin4 (Primary Survey Model) : 4.1451 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1610 Biowin6 (MITI Non-Linear Model): 0.0131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1561 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): 7.16E-006 Pa (5.37E-008 mm Hg) Log Koa (Koawin est ): 14.690 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.419 Octanol/air (Koa) model: 120 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.938 Mackay model : 0.971 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 358.5118 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.481 Min Ozone Reaction: OVERALL Ozone Rate Constant = 16.932501 E-17 cm3/molecule-sec Half-Life = 0.068 Days (at 7E11 mol/cm3) Half-Life = 1.624 Hrs Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.015E+004 Log Koc: 4.846 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 = 0.750 (BCF = 5.623) log Kow used: 5.82 (estimated) Volatilization from Water: Henry LC: 1.77E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.994E+010 hours (2.498E+009 days) Half-Life from Model Lake : 6.539E+011 hours (2.725E+010 days) Removal In Wastewater Treatment: Total removal: 91.21 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.45 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 5.8e-005 0.497 1000 Water 7.07 360 1000 Soil 53.6 720 1000 Sediment 39.4 3.24e+003 0 Persistence Time: 1.23e+003 hr
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