Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
Methyl {(1S,5R)-4-oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl}acetate
O=C1\C=C/[C@H](CC(=O)OC)[C@H]1C\C=C/CC
InChI=1S/C13H18O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,7-8,10-11H,3,6,9H2,1-2H3/b5-4-/t10-,11-/m1/s1
RRZQRPDFHNQSJD-WQMVXFAESA-N
CSID:9152233, http://www.chemspider.com/Chemical-Structure.9152233.html (accessed 08:55, Jun 3, 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) = 2.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 315.43 (Adapted Stein & Brown method) Melting Pt (deg C): 73.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0003 (Modified Grain method) Subcooled liquid VP: 0.000857 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): 127.3 log Kow used: 2.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.597 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.893E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.83 (KowWin est) Log Kaw used: -5.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.902 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9312 Biowin2 (Non-Linear Model) : 0.9951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1240 (weeks ) Biowin4 (Primary Survey Model) : 4.0028 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7110 Biowin6 (MITI Non-Linear Model): 0.6389 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0020 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): 0.114 Pa (0.000857 mm Hg) Log Koa (Koawin est ): 7.902 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.63E-005 Octanol/air (Koa) model: 1.96E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000947 Mackay model : 0.0021 Octanol/air (Koa) model: 0.00156 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.8424 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 127.4424 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.071 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.007 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.137500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.137501 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.945 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00152 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 142.3 Log Koc: 2.153 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.784E-002 L/mol-sec Kb Half-Life at pH 8: 1.231 years Kb Half-Life at pH 7: 12.311 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.482 (BCF = 30.33) log Kow used: 2.83 (estimated) Volatilization from Water: Henry LC: 2.07E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4219 hours (175.8 days) Half-Life from Model Lake : 4.615E+004 hours (1923 days) Removal In Wastewater Treatment: Total removal: 4.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.36 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.104 1.02 1000 Water 25.8 360 1000 Soil 73.7 720 1000 Sediment 0.316 3.24e+003 0 Persistence Time: 457 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight