Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-2-Tridecyloxirane
O1[C@H](CCCCCCCCCCCCC)C1
InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-14-16-15/h15H,2-14H2,1H3/t15-/m1/s1
QMIBIXKZPBEGTE-OAHLLOKOSA-N
CSID:9282203, http://www.chemspider.com/Chemical-Structure.9282203.html (accessed 15:59, Jun 14, 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) = 6.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 284.05 (Adapted Stein & Brown method) Melting Pt (deg C): 41.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0057 (Modified Grain method) Subcooled liquid VP: 0.00799 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): 0.1419 log Kow used: 6.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17941 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.78E-003 atm-m3/mole Group Method: 7.73E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.197E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.27 (KowWin est) Log Kaw used: -0.709 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.979 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4008 Biowin2 (Non-Linear Model) : 0.1428 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9885 (weeks ) Biowin4 (Primary Survey Model) : 3.7804 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6656 Biowin6 (MITI Non-Linear Model): 0.7619 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4128 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.07 Pa (0.00799 mm Hg) Log Koa (Koawin est ): 6.979 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.82E-006 Octanol/air (Koa) model: 2.34E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000102 Mackay model : 0.000225 Octanol/air (Koa) model: 0.000187 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.3579 E-12 cm3/molecule-sec Half-Life = 0.616 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.394 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000163 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3773 Log Koc: 3.577 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.232E-001 L/mol-sec Ka Half-Life at pH 7: 1.783 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.624 (BCF = 421.1) log Kow used: 6.27 (estimated) Volatilization from Water: Henry LC: 0.00478 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.72 hours Half-Life from Model Lake : 144.9 hours (6.039 days) Removal In Wastewater Treatment: Total removal: 93.33 percent Total biodegradation: 0.75 percent Total sludge adsorption: 90.73 percent Total to Air: 1.86 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.732 14.8 1000 Water 5.62 360 1000 Soil 37 720 1000 Sediment 56.6 3.24e+003 0 Persistence Time: 935 hr
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