2-({2-[(2-Isopropyl-5-methylphenoxy)acetyl]hydrazino}carbonyl)cyclohexanecarboxylic acid
Cc1ccc(c(c1)OCC(=O)NNC(=O)C2CCCCC2C(=O)O)C(C)C
InChI=1S/C20H28N2O5/c1-12(2)14-9-8-13(3)10-17(14)27-11-18(23)21-22-19(24)15-6-4-5-7-16(15)20(25)26/h8-10,12,15-16H,4-7,11H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)
YLWGTLSJKNJWCJ-UHFFFAOYSA-N
CSID:3504919, http://www.chemspider.com/Chemical-Structure.3504919.html (accessed 05:34, Apr 19, 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) = 3.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.11 (Adapted Stein & Brown method) Melting Pt (deg C): 268.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.97E-014 (Modified Grain method) Subcooled liquid VP: 2.33E-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): 3.607 log Kow used: 3.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8967.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.825E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.60 (KowWin est) Log Kaw used: -14.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.660 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8823 Biowin2 (Non-Linear Model) : 0.8467 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5240 (weeks-months) Biowin4 (Primary Survey Model) : 3.6302 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1940 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0729 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): 3.11E-009 Pa (2.33E-011 mm Hg) Log Koa (Koawin est ): 17.660 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 966 Octanol/air (Koa) model: 1.12E+005 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 = 103.6594 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.238 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2557 Log Koc: 3.408 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 = 0.500 (BCF = 3.162) log Kow used: 3.60 (estimated) Volatilization from Water: Henry LC: 2.13E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.333E+012 hours (2.222E+011 days) Half-Life from Model Lake : 5.818E+013 hours (2.424E+012 days) Removal In Wastewater Treatment: Total removal: 15.51 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.31 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 0.000112 2.48 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.05 8.1e+003 0 Persistence Time: 1.85e+003 hr
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