Try beta.chemspider
- Double-bond stereo
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-Tetramethyl-2,4,6,8,10,12,14,16,18-icosanonaenedioic acid
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)O)/C)/C)/C=C/C=C(/C=C/C(=O)O)\C
InChI=1S/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)/b6-5+,11-7+,12-8+,17-15+,18-16+,19-9+,20-10+,21-13+,22-14+
ZVKOASAVGLETCT-UOGKPENDSA-N
CSID:4444661, http://www.chemspider.com/Chemical-Structure.4444661.html (accessed 09:46, May 4, 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) = 7.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.00 (Adapted Stein & Brown method) Melting Pt (deg C): 223.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-011 (Modified Grain method) Subcooled liquid VP: 2.34E-009 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): 0.005225 log Kow used: 7.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.081454 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 : 5.27E-011 atm-m3/mole Group Method: 6.43E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.677E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.36 (KowWin est) Log Kaw used: -8.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.027 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7118 Biowin2 (Non-Linear Model) : 0.2482 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0876 (weeks ) Biowin4 (Primary Survey Model) : 4.0699 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0308 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1380 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): 3.12E-007 Pa (2.34E-009 mm Hg) Log Koa (Koawin est ): 16.027 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.62 Octanol/air (Koa) model: 2.61E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 486.7130 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 488.9741 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 15.823 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 15.750 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 21.147499 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.234999 E-17 cm3/molecule-sec [Trans-] Half-Life = 78.035 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 77.713 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.79E+005 Log Koc: 5.892 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 = 1.000 (BCF = 10) log Kow used: 7.36 (estimated) Volatilization from Water: Henry LC: 6.43E-017 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.776E+013 hours (7.401E+011 days) Half-Life from Model Lake : 1.938E+014 hours (8.073E+012 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 3.04e-007 0.375 1000 Water 3.28 360 1000 Soil 40.7 720 1000 Sediment 56 3.24e+003 0 Persistence Time: 1.62e+003 hr
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