Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(2S,3R)-2-Ethyl-3-[(2Z,5Z)-2,5-pentadecadien-1-yl]oxirane
O1[C@H](C\C=C/C\C=C/CCCCCCCCC)[C@@H]1CC
InChI=1S/C19H34O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18(4-2)20-19/h12-13,15-16,18-19H,3-11,14,17H2,1-2H3/b13-12-,16-15-/t18-,19+/m0/s1
BDTRZWQPTAKTIF-YWHCSOEBSA-N
CSID:9955548, http://www.chemspider.com/Chemical-Structure.9955548.html (accessed 02:34, Jul 8, 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) = 7.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 343.24 (Adapted Stein & Brown method) Melting Pt (deg C): 73.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000135 (Modified Grain method) Subcooled liquid VP: 0.000391 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): 0.004123 log Kow used: 7.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0080058 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-002 atm-m3/mole Group Method: 3.54E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.200E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.73 (KowWin est) Log Kaw used: -0.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.058 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3760 Biowin2 (Non-Linear Model) : 0.0737 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8734 (weeks ) Biowin4 (Primary Survey Model) : 3.7053 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4792 Biowin6 (MITI Non-Linear Model): 0.2685 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1727 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): 0.0521 Pa (0.000391 mm Hg) Log Koa (Koawin est ): 8.058 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.75E-005 Octanol/air (Koa) model: 2.81E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00207 Mackay model : 0.00458 Octanol/air (Koa) model: 0.00224 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.8583 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 143.0583 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.004 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.897 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00333 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.1E+004 Log Koc: 4.613 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 8.004E-002 L/mol-sec Ka Half-Life at pH 7: 2.744 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.315 (BCF = 206.5) log Kow used: 7.73 (estimated) Volatilization from Water: Henry LC: 0.0115 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.788 hours Half-Life from Model Lake : 159.4 hours (6.643 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.09 percent Total to Air: 0.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0273 0.693 1000 Water 3.83 360 1000 Soil 28.4 720 1000 Sediment 67.8 3.24e+003 0 Persistence Time: 1.22e+003 hr
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