Try beta.chemspider
- 1 of 1 defined stereocentres
Ethyl (4S)-2-amino-4-(3,4-difluorophenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carboxylate
CCOC(=O)C1=C(Oc2c3ccccc3oc(=O)c2[C@@H]1c4ccc(c(c4)F)F)N
InChI=1S/C21H15F2NO5/c1-2-27-20(25)17-15(10-7-8-12(22)13(23)9-10)16-18(29-19(17)24)11-5-3-4-6-14(11)28-21(16)26/h3-9,15H,2,24H2,1H3/t15-/m0/s1
VSJATBHTZCWZIN-HNNXBMFYSA-N
CSID:929358, http://www.chemspider.com/Chemical-Structure.929358.html (accessed 18:56, May 21, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.82 (Adapted Stein & Brown method) Melting Pt (deg C): 221.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.26E-011 (Modified Grain method) Subcooled liquid VP: 9.14E-009 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): 66.93 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 428.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.700E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -9.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.003 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8531 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7241 (recalcitrant) Biowin4 (Primary Survey Model) : 3.7214 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3786 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2969 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): 1.22E-006 Pa (9.14E-009 mm Hg) Log Koa (Koawin est ): 13.003 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.46 Octanol/air (Koa) model: 2.47 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.0481 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.425 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.041E+004 Log Koc: 4.017 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 = 1.710 (BCF = 51.23) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 3.28E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.567E+008 hours (1.486E+007 days) Half-Life from Model Lake : 3.891E+009 hours (1.621E+008 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 0.00087 1.13 1000 Water 6.28 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 0.248 3.89e+004 0 Persistence Time: 6.52e+003 hr
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