Try beta.chemspider
- Double-bond stereo
Ethyl (2Z)-2-cyano-3-{2-[(2,4-dichlorobenzyl)oxy]-4-(diethylamino)phenyl}acrylate
Clc1cc(Cl)ccc1COc2cc(N(CC)CC)ccc2/C=C(/C#N)C(=O)OCC
InChI=1S/C23H24Cl2N2O3/c1-4-27(5-2)20-10-8-16(11-18(14-26)23(28)29-6-3)22(13-20)30-15-17-7-9-19(24)12-21(17)25/h7-13H,4-6,15H2,1-3H3/b18-11-
MKUPMAWBJXNRNI-WQRHYEAKSA-N
CSID:4825377, http://www.chemspider.com/Chemical-Structure.4825377.html (accessed 16:24, May 11, 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) = 7.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.14 (Adapted Stein & Brown method) Melting Pt (deg C): 227.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-011 (Modified Grain method) Subcooled liquid VP: 4.18E-009 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): 0.0005061 log Kow used: 7.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.04822 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.00E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.257E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.28 (KowWin est) Log Kaw used: -10.434 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.714 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5776 Biowin2 (Non-Linear Model) : 0.7980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5423 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8245 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0686 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5076 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): 5.57E-007 Pa (4.18E-009 mm Hg) Log Koa (Koawin est ): 17.714 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.38 Octanol/air (Koa) model: 1.27E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.9324 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.558 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.927E+004 Log Koc: 4.594 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 = 4.421 (BCF = 2.635e+004) log Kow used: 7.28 (estimated) Volatilization from Water: Henry LC: 9E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.376E+009 hours (5.733E+007 days) Half-Life from Model Lake : 1.501E+010 hours (6.254E+008 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 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 0.00025 1.11 1000 Water 0.633 4.32e+003 1000 Soil 52.4 8.64e+003 1000 Sediment 46.9 3.89e+004 0 Persistence Time: 1.45e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight