Try beta.chemspider
- Double-bond stereo
N-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoyl]glycine
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC(=O)O
InChI=1S/C24H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-22H2,1H3,(H,25,26)(H,27,28)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
BEYWKSIFICEQGH-KUBAVDMBSA-N
CSID:8083810, http://www.chemspider.com/Chemical-Structure.8083810.html (accessed 11:38, May 13, 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) = 7.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.35 (Adapted Stein & Brown method) Melting Pt (deg C): 244.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-012 (Modified Grain method) Subcooled liquid VP: 4.62E-010 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): 0.001453 log Kow used: 7.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2396 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.88E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.634E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.51 (KowWin est) Log Kaw used: -7.700 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.210 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9553 Biowin2 (Non-Linear Model) : 0.9377 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9559 (weeks ) Biowin4 (Primary Survey Model) : 4.1516 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3923 Biowin6 (MITI Non-Linear Model): 0.0865 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5907 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): 6.16E-008 Pa (4.62E-010 mm Hg) Log Koa (Koawin est ): 15.210 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 48.7 Octanol/air (Koa) model: 398 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 357.5675 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 403.1675 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 21.538 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 19.102 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 78.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 21.157 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.752 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 : 1.593E+005 Log Koc: 5.202 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: 7.51 (estimated) Volatilization from Water: Henry LC: 4.88E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.356E+006 hours (9.816E+004 days) Half-Life from Model Lake : 2.57E+007 hours (1.071E+006 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.00913 0.236 1000 Water 3.89 360 1000 Soil 28.5 720 1000 Sediment 67.6 3.24e+003 0 Persistence Time: 1.23e+003 hr
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