Try beta.chemspider
- Double-bond stereo
(4Z,13Z,19Z)-4,13,19-Docosatriene-2,9,11,21-tetrayn-1-ol
C#C/C=C\CCCC/C=C\C#CC#CCCC/C=C\C#CCO
InChI=1S/C22H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h1,3-4,9-10,18-19,23H,5-8,15-17,22H2/b4-3-,10-9-,19-18-
XCLAUSBLXUZFRL-FNASMSCBSA-N
CSID:8239185, http://www.chemspider.com/Chemical-Structure.8239185.html (accessed 00:32, Jul 27, 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) = 6.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.08 (Adapted Stein & Brown method) Melting Pt (deg C): 185.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4E-010 (Modified Grain method) Subcooled liquid VP: 1.12E-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): 0.07818 log Kow used: 6.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.027868 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.74E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.230E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.65 (KowWin est) Log Kaw used: -4.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.601 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7613 Biowin2 (Non-Linear Model) : 0.4510 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6864 (weeks-months) Biowin4 (Primary Survey Model) : 3.5380 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4000 Biowin6 (MITI Non-Linear Model): 0.1609 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7356 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): 1.49E-006 Pa (1.12E-008 mm Hg) Log Koa (Koawin est ): 11.601 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01 Octanol/air (Koa) model: 0.0979 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 0.887 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 326.0384 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 355.6784 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 23.620 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 21.652 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.718250 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 3.424500 E-17 cm3/molecule-sec [Trans-] Half-Life = 960.418 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 481.892 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.49E+005 Log Koc: 5.173 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 = 2.921 (BCF = 834.5) log Kow used: 6.65 (estimated) Volatilization from Water: Henry LC: 2.74E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3730 hours (155.4 days) Half-Life from Model Lake : 4.084E+004 hours (1702 days) Removal In Wastewater Treatment: Total removal: 93.61 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.83 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 0.0118 0.751 1000 Water 2.44 900 1000 Soil 30.4 1.8e+003 1000 Sediment 67.2 8.1e+003 0 Persistence Time: 2.93e+003 hr
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