Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
Methyl N-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenoyl]-L-cysteinate
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C(=O)N[C@@H](CS)C(=O)OC)/C)/C)/C)C
InChI=1S/C24H39NO3S/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-23(26)25-22(17-29)24(27)28-6/h10,12,14,16,22,29H,7-9,11,13,15,17H2,1-6H3,(H,25,26)/b19-12+,20-14+,21-16+/t22-/m0/s1
ZNBOHOMJUHCPNY-YXJPSSCMSA-N
CSID:4943714, http://www.chemspider.com/Chemical-Structure.4943714.html (accessed 22:52, Apr 26, 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) = 7.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.10 (Adapted Stein & Brown method) Melting Pt (deg C): 218.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-011 (Modified Grain method) Subcooled liquid VP: 2.94E-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): 0.0003944 log Kow used: 7.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.066636 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiols(mercaptans) Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.58E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.601E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.91 (KowWin est) Log Kaw used: -6.642 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9311 Biowin2 (Non-Linear Model) : 0.9780 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3534 (weeks-months) Biowin4 (Primary Survey Model) : 3.6738 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2506 Biowin6 (MITI Non-Linear Model): 0.0400 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3154 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): 3.92E-007 Pa (2.94E-009 mm Hg) Log Koa (Koawin est ): 14.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.65 Octanol/air (Koa) model: 87.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 348.8992 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.073 Min Ozone Reaction: OVERALL Ozone Rate Constant = 136.393753 E-17 cm3/molecule-sec Half-Life = 0.008 Days (at 7E11 mol/cm3) Half-Life = 12.099 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.541E+005 Log Koc: 5.657 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec Kb Half-Life at pH 8: 173.333 days Kb Half-Life at pH 7: 4.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.563 (BCF = 3655) log Kow used: 7.91 (estimated) Volatilization from Water: Henry LC: 5.58E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.155E+005 hours (8977 days) Half-Life from Model Lake : 2.351E+006 hours (9.794E+004 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.00244 0.158 1000 Water 1.93 900 1000 Soil 28.2 1.8e+003 1000 Sediment 69.9 8.1e+003 0 Persistence Time: 3.09e+003 hr
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