Try beta.chemspider
- 1 of 1 defined stereocentres
Propyl (2R)-2-{[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate
CCCOC(=O)[C@@H](C)Oc1ccc2c(c1)occ(c2=O)Oc3cc(c(c(c3)C)Cl)C
InChI=1S/C23H23ClO6/c1-5-8-27-23(26)15(4)29-16-6-7-18-19(11-16)28-12-20(22(18)25)30-17-9-13(2)21(24)14(3)10-17/h6-7,9-12,15H,5,8H2,1-4H3/t15-/m1/s1
KSBFRANPTVINTI-OAHLLOKOSA-N
CSID:1275887, http://www.chemspider.com/Chemical-Structure.1275887.html (accessed 07:23, May 8, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.65 (Adapted Stein & Brown method) Melting Pt (deg C): 219.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.78E-011 (Modified Grain method) Subcooled liquid VP: 1.17E-008 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): 0.0218 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0038544 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.13E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.544E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (KowWin est) Log Kaw used: -7.773 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.573 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0461 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8340 (months ) Biowin4 (Primary Survey Model) : 3.3618 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6628 Biowin6 (MITI Non-Linear Model): 0.3008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8194 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): 1.56E-006 Pa (1.17E-008 mm Hg) Log Koa (Koawin est ): 13.573 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92 Octanol/air (Koa) model: 9.18 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 237.6770 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.540 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.375000 E-17 cm3/molecule-sec Half-Life = 0.262 Days (at 7E11 mol/cm3) Half-Life = 6.287 Hrs Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.407E+004 Log Koc: 4.381 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.015E-001 L/mol-sec Kb Half-Life at pH 8: 79.028 days Kb Half-Life at pH 7: 2.164 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.928 (BCF = 846.5) log Kow used: 5.80 (estimated) Volatilization from Water: Henry LC: 4.13E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.943E+006 hours (1.226E+005 days) Half-Life from Model Lake : 3.21E+007 hours (1.338E+006 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 0.0111 0.922 1000 Water 3.7 1.44e+003 1000 Soil 42.3 2.88e+003 1000 Sediment 54 1.3e+004 0 Persistence Time: 3.56e+003 hr
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