Try beta.chemspider
- Double-bond stereo
(4E,15Z,26E)-4,15,26-Triacontatriene-1,12,18,29-tetrayne-3,28-diol
C#CC(O)/C=C/CCCCCCC#CC/C=C\CC#CCCCCCC/C=C/C(O)C#C
InChI=1S/C30H40O2/c1-3-29(31)27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30(32)4-2/h1-2,5-6,25-32H,7-8,13-24H2/b6-5-,27-25+,28-26+
PUFGWNJPJHYXPI-JGVBFEIUSA-N
CSID:4580965, http://www.chemspider.com/Chemical-Structure.4580965.html (accessed 10:07, May 29, 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) = 8.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.55 (Adapted Stein & Brown method) Melting Pt (deg C): 236.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.99E-015 (Modified Grain method) Subcooled liquid VP: 1.35E-012 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): 6.024e-005 log Kow used: 8.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00011521 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.606E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.79 (KowWin est) Log Kaw used: -6.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.008 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8590 Biowin2 (Non-Linear Model) : 0.2892 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5630 (weeks-months) Biowin4 (Primary Survey Model) : 3.4824 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3749 Biowin6 (MITI Non-Linear Model): 0.1222 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6926 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): 1.8E-010 Pa (1.35E-012 mm Hg) Log Koa (Koawin est ): 15.008 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67E+004 Octanol/air (Koa) model: 250 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 = 268.8277 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 291.6277 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 28.647 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 26.407 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 39.012001 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 60.012001 E-17 cm3/molecule-sec [Trans-] Half-Life = 42.301 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 27.498 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 8.584E+005 Log Koc: 5.934 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 = 0.864 (BCF = 7.316) log Kow used: 8.79 (estimated) Volatilization from Water: Henry LC: 1.48E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.229E+004 hours (3429 days) Half-Life from Model Lake : 8.979E+005 hours (3.741E+004 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 0.00613 0.406 1000 Water 1.9 900 1000 Soil 28.3 1.8e+003 1000 Sediment 69.8 8.1e+003 0 Persistence Time: 3.11e+003 hr
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