Try beta.chemspider
- Double-bond stereo
Ethyl (2Z)-2-[(2-fluorobenzoyl)imino]-1-isobutyl-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
CCOC(=O)c\1cc2c(nc3c(cccn3c2=O)C)n(/c1=N\C(=O)c4ccccc4F)CC(C)C
InChI=1S/C26H25FN4O4/c1-5-35-26(34)19-13-18-22(28-21-16(4)9-8-12-30(21)25(18)33)31(14-15(2)3)23(19)29-24(32)17-10-6-7-11-20(17)27/h6-13,15H,5,14H2,1-4H3/b29-23-
NSHBHSJFNLHCPL-FAJYDZGRSA-N
CSID:10896093, http://www.chemspider.com/Chemical-Structure.10896093.html (accessed 15:20, Apr 26, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.74 (Adapted Stein & Brown method) Melting Pt (deg C): 268.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.74E-014 (Modified Grain method) Subcooled liquid VP: 2.24E-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): 1.288 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.028 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.37E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.307E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -11.466 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.856 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0950 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8252 (months ) Biowin4 (Primary Survey Model) : 3.6081 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1103 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6679 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): 2.99E-009 Pa (2.24E-011 mm Hg) Log Koa (Koawin est ): 14.856 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E+003 Octanol/air (Koa) model: 176 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 = 215.9975 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.594 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.075000 E-17 cm3/molecule-sec Half-Life = 0.189 Days (at 7E11 mol/cm3) Half-Life = 4.527 Hrs 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 : 3.95E+006 Log Koc: 6.597 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.910 (BCF = 81.35) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 8.37E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.527E+010 hours (6.362E+008 days) Half-Life from Model Lake : 1.666E+011 hours (6.941E+009 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 0.0141 0.941 1000 Water 12.1 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 0.789 1.3e+004 0 Persistence Time: 2.02e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight