Try beta.chemspider
- 1 of 1 defined stereocentres
(Pentanoyloxy)methyl 5-[(3S)-1,2-dithiolan-3-yl]pentanoate
O=C(OCOC(=O)CCCC[C@@H]1SSCC1)CCCC
InChI=1S/C14H24O4S2/c1-2-3-7-13(15)17-11-18-14(16)8-5-4-6-12-9-10-19-20-12/h12H,2-11H2,1H3/t12-/m0/s1
ILRMKRJKICZIAS-LBPRGKRZSA-N
CSID:8194512, http://www.chemspider.com/Chemical-Structure.8194512.html (accessed 06:33, Jun 15, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 368.46 (Adapted Stein & Brown method) Melting Pt (deg C): 98.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.33E-006 (Modified Grain method) Subcooled liquid VP: 4.79E-005 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): 0.9062 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.94562 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.341E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -5.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.623 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0518 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0697 (weeks ) Biowin4 (Primary Survey Model) : 4.1124 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8939 Biowin6 (MITI Non-Linear Model): 0.8771 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7898 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): 0.00639 Pa (4.79E-005 mm Hg) Log Koa (Koawin est ): 10.623 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00047 Octanol/air (Koa) model: 0.0103 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0167 Mackay model : 0.0362 Octanol/air (Koa) model: 0.452 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 256.3625 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.501 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0265 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1492 Log Koc: 3.174 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.216E+001 L/mol-sec Kb Half-Life at pH 8: 15.833 hours Kb Half-Life at pH 7: 6.597 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.917 (BCF = 82.6) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 2.92E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.59E+004 hours (1496 days) Half-Life from Model Lake : 3.917E+005 hours (1.632E+004 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0761 1 1000 Water 19.8 360 1000 Soil 68.4 720 1000 Sediment 11.8 3.24e+003 0 Persistence Time: 556 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight