Try beta.chemspider
- 2 of 2 defined stereocentres
(2R)-2-Butanyl (2R)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoate
O=C(O[C@H](C)CC)[C@H](Oc2ccc\1c(OC(=O)/C=C/1C)c2)C
InChI=1S/C17H20O5/c1-5-11(3)20-17(19)12(4)21-13-6-7-14-10(2)8-16(18)22-15(14)9-13/h6-9,11-12H,5H2,1-4H3/t11-,12-/m1/s1
NDZZLQBHOVIQPG-VXGBXAGGSA-N
CSID:5435709, http://www.chemspider.com/Chemical-Structure.5435709.html (accessed 06:35, Jul 1, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.79 (Adapted Stein & Brown method) Melting Pt (deg C): 142.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.13E-007 (Modified Grain method) Subcooled liquid VP: 4.8E-006 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): 171.1 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 230.52 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.326E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -4.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.257 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6037 Biowin2 (Non-Linear Model) : 0.9682 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7984 (weeks ) Biowin4 (Primary Survey Model) : 3.8568 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4701 Biowin6 (MITI Non-Linear Model): 0.2585 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0044 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): 0.00064 Pa (4.8E-006 mm Hg) Log Koa (Koawin est ): 6.257 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00469 Octanol/air (Koa) model: 4.44E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.145 Mackay model : 0.273 Octanol/air (Koa) model: 3.55E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 248.9896 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.515 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.315001 E-17 cm3/molecule-sec Half-Life = 0.123 Days (at 7E11 mol/cm3) Half-Life = 2.953 Hrs Fraction sorbed to airborne particulates (phi): 0.209 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 113.4 Log Koc: 2.055 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 = 0.950 (BCF = 8.923) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 1.87E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 548 hours (22.83 days) Half-Life from Model Lake : 6124 hours (255.2 days) Removal In Wastewater Treatment: Total removal: 2.50 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 percent Total to Air: 0.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0888 0.764 1000 Water 30.4 360 1000 Soil 69.4 720 1000 Sediment 0.126 3.24e+003 0 Persistence Time: 422 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight