Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(5Z,8Z,11Z,14Z)-N-[(2R)-2-Hydroxypropyl]-2,2-dimethyl-5,8,11,14-icosatetraenamide
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)(C)C(=O)NC[C@@H](C)O
InChI=1S/C25H43NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(3,4)24(28)26-22-23(2)27/h9-10,12-13,15-16,18-19,23,27H,5-8,11,14,17,20-22H2,1-4H3,(H,26,28)/b10-9-,13-12-,16-15-,19-18-/t23-/m1/s1
ISQLXYIUDZLLLP-PZSIIWHGSA-N
CSID:4446549, http://www.chemspider.com/Chemical-Structure.4446549.html (accessed 15:40, Jul 2, 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) = 7.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.08 (Adapted Stein & Brown method) Melting Pt (deg C): 221.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-013 (Modified Grain method) Subcooled liquid VP: 3.41E-011 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): 0.001151 log Kow used: 7.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.045313 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.74E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.189E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.60 (KowWin est) Log Kaw used: -7.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.551 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8554 Biowin2 (Non-Linear Model) : 0.8031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5301 (weeks-months) Biowin4 (Primary Survey Model) : 3.7361 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4030 Biowin6 (MITI Non-Linear Model): 0.1265 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0634 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): 4.55E-009 Pa (3.41E-011 mm Hg) Log Koa (Koawin est ): 15.551 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 660 Octanol/air (Koa) model: 873 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 = 259.2522 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 289.6522 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.705 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 26.587 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 52.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 80.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 31.735 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 20.628 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 : 1.961E+005 Log Koc: 5.293 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 = 3.990 (BCF = 9771) log Kow used: 7.60 (estimated) Volatilization from Water: Henry LC: 2.74E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.218E+006 hours (1.757E+005 days) Half-Life from Model Lake : 4.601E+007 hours (1.917E+006 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.00527 0.345 1000 Water 1.96 900 1000 Soil 28.4 1.8e+003 1000 Sediment 69.6 8.1e+003 0 Persistence Time: 3.09e+003 hr
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