Try beta.chemspider
2-[(1-Isopropyl-1H-pyrazol-5-yl)amino]-2-oxoethyl 2-(2-furoylamino)-4,5-dimethoxybenzoate
CC(C)n1c(ccn1)NC(=O)COC(=O)c2cc(c(cc2NC(=O)c3ccco3)OC)OC
InChI=1S/C22H24N4O7/c1-13(2)26-19(7-8-23-26)25-20(27)12-33-22(29)14-10-17(30-3)18(31-4)11-15(14)24-21(28)16-6-5-9-32-16/h5-11,13H,12H2,1-4H3,(H,24,28)(H,25,27)
YIOKKALWNPFUJS-UHFFFAOYSA-N
CSID:11835750, http://www.chemspider.com/Chemical-Structure.11835750.html (accessed 19:02, May 16, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 670.97 (Adapted Stein & Brown method) Melting Pt (deg C): 292.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-015 (Modified Grain method) Subcooled liquid VP: 9.94E-013 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): 12.56 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.855 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.66E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.069E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -16.565 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3885 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1060 (months ) Biowin4 (Primary Survey Model) : 3.9832 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3995 Biowin6 (MITI Non-Linear Model): 0.0731 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8979 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): 1.33E-010 Pa (9.94E-013 mm Hg) Log Koa (Koawin est ): 18.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.26E+004 Octanol/air (Koa) model: 2.16E+006 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 = 205.0546 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.626 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 493.9 Log Koc: 2.694 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.740E-001 L/mol-sec Kb Half-Life at pH 8: 46.098 days Kb Half-Life at pH 7: 1.262 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.133 (BCF = 13.6) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 6.66E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.878E+015 hours (7.826E+013 days) Half-Life from Model Lake : 2.049E+016 hours (8.537E+014 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 7.72e-006 1.25 1000 Water 16.2 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 0.112 1.3e+004 0 Persistence Time: 2.26e+003 hr
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