Try beta.chemspider
- 2 of 2 defined stereocentres
(2R)-2-Butanyl (2R)-2-[(6-oxo-6H-benzo[c]chromen-3-yl)oxy]propanoate
O=C(O[C@H](C)CC)[C@H](Oc3ccc1c(OC(=O)c2c1cccc2)c3)C
InChI=1S/C20H20O5/c1-4-12(2)23-19(21)13(3)24-14-9-10-16-15-7-5-6-8-17(15)20(22)25-18(16)11-14/h5-13H,4H2,1-3H3/t12-,13-/m1/s1
PJZHFJDMHZBMPZ-CHWSQXEVSA-N
CSID:5986389, http://www.chemspider.com/Chemical-Structure.5986389.html (accessed 02:06, May 22, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.47 (Adapted Stein & Brown method) Melting Pt (deg C): 175.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.41E-009 (Modified Grain method) Subcooled liquid VP: 3.39E-007 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): 6.057 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.563 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.958E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -5.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.718 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5865 Biowin2 (Non-Linear Model) : 0.9481 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7187 (weeks-months) Biowin4 (Primary Survey Model) : 3.8048 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3892 Biowin6 (MITI Non-Linear Model): 0.1596 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2242 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): 4.52E-005 Pa (3.39E-007 mm Hg) Log Koa (Koawin est ): 8.718 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0664 Octanol/air (Koa) model: 0.000128 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.706 Mackay model : 0.842 Octanol/air (Koa) model: 0.0102 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 268.7407 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.656 Min Ozone Reaction: OVERALL Ozone Rate Constant = 6.150000 E-17 cm3/molecule-sec Half-Life = 0.186 Days (at 7E11 mol/cm3) Half-Life = 4.472 Hrs Fraction sorbed to airborne particulates (phi): 0.774 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 793.8 Log Koc: 2.900 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.066 (BCF = 116.4) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 1.82E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5937 hours (247.4 days) Half-Life from Model Lake : 6.492E+004 hours (2705 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.0338 0.787 1000 Water 17.7 900 1000 Soil 80.7 1.8e+003 1000 Sediment 1.59 8.1e+003 0 Persistence Time: 1.08e+003 hr
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