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2-Methyl-2-propanyl 4-[({[(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylene]amino}oxy)methyl]benzoate
Cc1c(c(n(n1)C)Oc2ccccc2)C=NOCc3ccc(cc3)C(=O)OC(C)(C)C
InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3
YYJNOYZRYGDPNH-UHFFFAOYSA-N
CSID:96921, http://www.chemspider.com/Chemical-Structure.96921.html (accessed 20:17, 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) = 5.57 Log Kow (Exper. database match) = 5.01 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.84 (Adapted Stein & Brown method) Melting Pt (deg C): 217.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-009 (Modified Grain method) MP (exp database): 102 deg C VP (exp database): 5.63E-08 mm Hg at 25 deg C Subcooled liquid VP: 3.25E-007 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1185 log Kow used: 5.01 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.0146 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020445 mg/L Wat Sol (Exper. database match) = 0.01 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.91E-011 atm-m3/mole Group Method: Incomplete Exper Database: 2.14E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.212E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.01 (exp database) Log Kaw used: -4.058 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.068 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8518 Biowin2 (Non-Linear Model) : 0.9821 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0848 (months ) Biowin4 (Primary Survey Model) : 3.3286 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1164 Biowin6 (MITI Non-Linear Model): 0.0204 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4533 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): 4.33E-005 Pa (3.25E-007 mm Hg) Log Koa (Koawin est ): 9.068 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0692 Octanol/air (Koa) model: 0.000287 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.714 Mackay model : 0.847 Octanol/air (Koa) model: 0.0225 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.2191 E-12 cm3/molecule-sec Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.662 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.781 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.44E+005 Log Koc: 5.537 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.665E-002 L/mol-sec Kb Half-Life at pH 8: 1.319 years Kb Half-Life at pH 7: 13.188 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.158 (BCF = 1438) log Kow used: 5.01 (expkow database) Volatilization from Water: Henry LC: 2.14E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 563.8 hours (23.49 days) Half-Life from Model Lake : 6323 hours (263.4 days) Removal In Wastewater Treatment: Total removal: 78.02 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.32 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.086 5.32 1000 Water 8.23 1.44e+003 1000 Soil 66 2.88e+003 1000 Sediment 25.7 1.3e+004 0 Persistence Time: 2.38e+003 hr
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