Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
1-({(2S,3R)-3-[(1E)-1-Propen-1-yl]-2-oxiranyl}carbonyl)-1,2,3,4,5-cyclopentanepentayl
CC=CC1C(O1)C(=O)[C]2[CH][CH][CH][CH]2
InChI=1S/C11H11O2/c1-2-5-9-11(13-9)10(12)8-6-3-4-7-8/h2-7,9,11H,1H3/b5-2+/t9-,11+/m1/s1
XSWTVTLXLSOBTL-HJPQZWGKSA-N
CSID:9406782, http://www.chemspider.com/Chemical-Structure.9406782.html (accessed 05:30, Jul 9, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 256.59 (Adapted Stein & Brown method) Melting Pt (deg C): 36.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0247 (Modified Grain method) Subcooled liquid VP: 0.0312 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): 87.33 log Kow used: 3.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7533.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.708E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (KowWin est) Log Kaw used: -4.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.462 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3212 Biowin2 (Non-Linear Model) : 0.0313 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7697 (weeks ) Biowin4 (Primary Survey Model) : 3.5557 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4241 Biowin6 (MITI Non-Linear Model): 0.2112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4014 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): 4.16 Pa (0.0312 mm Hg) Log Koa (Koawin est ): 7.462 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.21E-007 Octanol/air (Koa) model: 7.11E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.6E-005 Mackay model : 5.77E-005 Octanol/air (Koa) model: 0.000569 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.6298 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 74.2298 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.926 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.729 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 4.19E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 29.85 Log Koc: 1.475 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.021E-003 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 2.394E-004 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 215.026 years [cis-isomer] Ka Half-Life at pH 7: 917.258 years [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.823 (BCF = 66.56) log Kow used: 3.28 (estimated) Volatilization from Water: Henry LC: 1.61E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 489.6 hours (20.4 days) Half-Life from Model Lake : 5454 hours (227.2 days) Removal In Wastewater Treatment: Total removal: 8.99 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.76 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.141 1.37 1000 Water 24.9 360 1000 Soil 74.2 720 1000 Sediment 0.712 3.24e+003 0 Persistence Time: 460 hr
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