Try beta.chemspider
- 1 of 1 defined stereocentres
Methyl 9-[(2S)-2-oxiranyl]nonanoate
COC(=O)CCCCCCCC[C@H]1CO1
InChI=1S/C12H22O3/c1-14-12(13)9-7-5-3-2-4-6-8-11-10-15-11/h11H,2-10H2,1H3/t11-/m0/s1
UGYHPPMOOSFOTN-NSHDSACASA-N
CSID:5028836, http://www.chemspider.com/Chemical-Structure.5028836.html (accessed 14:41, Jun 16, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 272.16 (Adapted Stein & Brown method) Melting Pt (deg C): 41.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00593 (Modified Grain method) Subcooled liquid VP: 0.00845 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): 50.76 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 89.912 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-006 atm-m3/mole Group Method: 5.35E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.294E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -3.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.298 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4723 Biowin2 (Non-Linear Model) : 0.6492 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8571 (weeks ) Biowin4 (Primary Survey Model) : 3.7578 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8477 Biowin6 (MITI Non-Linear Model): 0.9038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7985 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): 1.13 Pa (0.00845 mm Hg) Log Koa (Koawin est ): 7.298 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.66E-006 Octanol/air (Koa) model: 4.88E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.62E-005 Mackay model : 0.000213 Octanol/air (Koa) model: 0.00039 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.9633 E-12 cm3/molecule-sec Half-Life = 0.976 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.707 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000155 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 88.2 Log Koc: 1.945 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec Kb Half-Life at pH 8: 266.000 days Kb Half-Life at pH 7: 7.283 years 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 = 1.880 (BCF = 75.84) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 2.76E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 312 hours (13 days) Half-Life from Model Lake : 3527 hours (147 days) Removal In Wastewater Treatment: Total removal: 10.18 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 percent Total to Air: 0.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.72 23.4 1000 Water 24.3 360 1000 Soil 73.2 720 1000 Sediment 0.796 3.24e+003 0 Persistence Time: 476 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight