Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(2S,3R)-3-Methyl-2-{[(3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetyl]amino}pentanoate
[O-]C(=O)[C@@H](NC(=O)CC=1C(=O)Oc3c(C=1C)c2occ(c2c(c3)C)C)[C@H](C)CC
InChI=1S/C22H25NO6/c1-6-10(2)19(21(25)26)23-16(24)8-14-13(5)18-15(29-22(14)27)7-11(3)17-12(4)9-28-20(17)18/h7,9-10,19H,6,8H2,1-5H3,(H,23,24)(H,25,26)/p-1/t10-,19+/m1/s1
LFXJQJAFJZHZLF-DGIBIBHMSA-M
CSID:6320992, http://www.chemspider.com/Chemical-Structure.6320992.html (accessed 00:20, Jul 9, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.60 (Adapted Stein & Brown method) Melting Pt (deg C): 272.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-014 (Modified Grain method) Subcooled liquid VP: 1.4E-011 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): 0.7837 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.83 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.11E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.777E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -13.896 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1237 Biowin2 (Non-Linear Model) : 0.9973 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6173 (weeks-months) Biowin4 (Primary Survey Model) : 3.9543 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2734 Biowin6 (MITI Non-Linear Model): 0.0489 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8260 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): 1.87E-009 Pa (1.4E-011 mm Hg) Log Koa (Koawin est ): 18.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61E+003 Octanol/air (Koa) model: 3.13E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.0607 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.828 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7688 Log Koc: 3.886 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 = 0.500 (BCF = 3.162) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 3.11E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.763E+012 hours (1.568E+011 days) Half-Life from Model Lake : 4.105E+013 hours (1.71E+012 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 0.000263 0.261 1000 Water 10.8 900 1000 Soil 85.1 1.8e+003 1000 Sediment 4.14 8.1e+003 0 Persistence Time: 1.89e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight