Try beta.chemspider
- Double-bond stereo
(5Z,8Z,11Z,14Z)-N-(2-Methoxyethyl)-16,16-dimethyl-5,8,11,14-docosatetraenamide
CCCCCCC(C)(C)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOC
InChI=1S/C27H47NO2/c1-5-6-7-19-22-27(2,3)23-20-17-15-13-11-9-8-10-12-14-16-18-21-26(29)28-24-25-30-4/h8-9,12-15,20,23H,5-7,10-11,16-19,21-22,24-25H2,1-4H3,(H,28,29)/b9-8-,14-12-,15-13-,23-20-
KDHDLCAGLCQLAO-RPHFINAJSA-N
CSID:4446547, http://www.chemspider.com/Chemical-Structure.4446547.html (accessed 04:19, Jul 6, 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) = 8.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.64 (Adapted Stein & Brown method) Melting Pt (deg C): 222.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.41E-011 (Modified Grain method) Subcooled liquid VP: 5.78E-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): 6.42e-005 log Kow used: 8.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0018934 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.775E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.86 (KowWin est) Log Kaw used: -5.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.184 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3360 Biowin2 (Non-Linear Model) : 0.0282 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2995 (weeks-months) Biowin4 (Primary Survey Model) : 3.5564 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3588 Biowin6 (MITI Non-Linear Model): 0.0783 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2096 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): 7.71E-007 Pa (5.78E-009 mm Hg) Log Koa (Koawin est ): 14.184 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.89 Octanol/air (Koa) model: 37.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 268.9360 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 299.3360 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 28.635 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 25.727 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 39.568748 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 61.137501 E-17 cm3/molecule-sec [Trans-] Half-Life = 41.706 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 26.992 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.386E+006 Log Koc: 6.142 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 = 0.758 (BCF = 5.733) log Kow used: 8.86 (estimated) Volatilization from Water: Henry LC: 1.16E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.032E+004 hours (429.9 days) Half-Life from Model Lake : 1.127E+005 hours (4697 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 0.00608 0.402 1000 Water 1.9 900 1000 Soil 28.2 1.8e+003 1000 Sediment 69.8 8.1e+003 0 Persistence Time: 3.11e+003 hr
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