Try beta.chemspider
- 1 of 1 defined stereocentres
2-Methoxyethyl (4S)-2-amino-4-(4-chlorophenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
Clc1ccc(cc1)[C@H]2C=3C(=O)CCCC=3O/C(=C2/C(=O)OCCOC)N
InChI=1S/C19H20ClNO5/c1-24-9-10-25-19(23)17-15(11-5-7-12(20)8-6-11)16-13(22)3-2-4-14(16)26-18(17)21/h5-8,15H,2-4,9-10,21H2,1H3/t15-/m0/s1
DBCGGVYQVMVOFE-HNNXBMFYSA-N
CSID:5375584, http://www.chemspider.com/Chemical-Structure.5375584.html (accessed 00:41, May 10, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.13 (Adapted Stein & Brown method) Melting Pt (deg C): 204.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.17E-010 (Modified Grain method) Subcooled liquid VP: 7.31E-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): 469.3 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5514.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.22E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.714E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -11.530 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.820 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0800 Biowin2 (Non-Linear Model) : 0.0027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2076 (months ) Biowin4 (Primary Survey Model) : 3.2993 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2735 Biowin6 (MITI Non-Linear Model): 0.0296 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9742 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): 9.75E-006 Pa (7.31E-008 mm Hg) Log Koa (Koawin est ): 13.820 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.308 Octanol/air (Koa) model: 16.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.917 Mackay model : 0.961 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.8569 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.788 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 Hrs Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 118.4 Log Koc: 2.073 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.257E-003 L/mol-sec Kb Half-Life at pH 8: 5.159 years Kb Half-Life at pH 7: 51.593 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.067 (BCF = 11.66) log Kow used: 2.29 (estimated) Volatilization from Water: Henry LC: 7.22E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.576E+010 hours (6.568E+008 days) Half-Life from Model Lake : 1.72E+011 hours (7.165E+009 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 7.86e-006 1.06 1000 Water 17.6 1.44e+003 1000 Soil 82.3 2.88e+003 1000 Sediment 0.105 1.3e+004 0 Persistence Time: 2.18e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight