Try beta.chemspider
- Double-bond stereo
(4-{(1Z)-3-[(4-Chlorophenyl)amino]-2-cyano-3-oxo-1-propen-1-yl}phenoxy)acetic acid
c1cc(ccc1/C=C(/C#N)\C(=O)Nc2ccc(cc2)Cl)OCC(=O)O
InChI=1S/C18H13ClN2O4/c19-14-3-5-15(6-4-14)21-18(24)13(10-20)9-12-1-7-16(8-2-12)25-11-17(22)23/h1-9H,11H2,(H,21,24)(H,22,23)/b13-9-
ZKWYCFCJLNPYJX-LCYFTJDESA-N
CSID:1065533, http://www.chemspider.com/Chemical-Structure.1065533.html (accessed 23:26, Jun 15, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.05 (Adapted Stein & Brown method) Melting Pt (deg C): 252.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.05E-013 (Modified Grain method) Subcooled liquid VP: 1.81E-010 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): 4.048 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 261.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles-acid Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.50E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.016E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -16.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.883 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1170 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3741 (weeks-months) Biowin4 (Primary Survey Model) : 3.7706 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3530 Biowin6 (MITI Non-Linear Model): 0.0476 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5802 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): 2.41E-008 Pa (1.81E-010 mm Hg) Log Koa (Koawin est ): 19.883 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 124 Octanol/air (Koa) model: 1.87E+007 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 = 42.3315 E-12 cm3/molecule-sec Half-Life = 0.253 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.032 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec Half-Life = 10.914 Days (at 7E11 mol/cm3) 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 : 192.8 Log Koc: 2.285 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: 3.37 (estimated) Volatilization from Water: Henry LC: 7.5E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.475E+015 hours (6.144E+013 days) Half-Life from Model Lake : 1.609E+016 hours (6.702E+014 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 4.7e-008 5.93 1000 Water 11.8 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.631 8.1e+003 0 Persistence Time: 1.83e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight