Try beta.chemspider
- Double-bond stereo
(2E)-3-[2-(2,4-Dichlorophenoxy)phenyl]-2-(4-methylphenyl)acrylonitrile
Cc1ccc(cc1)/C(=C\c2ccccc2Oc3ccc(cc3Cl)Cl)/C#N
InChI=1S/C22H15Cl2NO/c1-15-6-8-16(9-7-15)18(14-25)12-17-4-2-3-5-21(17)26-22-11-10-19(23)13-20(22)24/h2-13H,1H3/b18-12-
WUGIVHSWHNEUDJ-PDGQHHTCSA-N
CSID:5010878, http://www.chemspider.com/Chemical-Structure.5010878.html (accessed 08:06, Jul 6, 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) = 6.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.62 (Adapted Stein & Brown method) Melting Pt (deg C): 205.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.83E-010 (Modified Grain method) Subcooled liquid VP: 3.15E-008 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): 0.00456 log Kow used: 6.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.002841 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.65E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.203E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.66 (KowWin est) Log Kaw used: -6.826 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.486 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6952 Biowin2 (Non-Linear Model) : 0.7402 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7303 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9118 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0019 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2855 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): 4.2E-006 Pa (3.15E-008 mm Hg) Log Koa (Koawin est ): 13.486 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.714 Octanol/air (Koa) model: 7.52 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.4451 E-12 cm3/molecule-sec Half-Life = 0.477 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.718 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.260000 E-17 cm3/molecule-sec Half-Life = 0.910 Days (at 7E11 mol/cm3) Half-Life = 21.829 Hrs Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.667E+005 Log Koc: 5.938 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 = 4.425 (BCF = 2.659e+004) log Kow used: 6.66 (estimated) Volatilization from Water: Henry LC: 3.65E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.128E+005 hours (1.303E+004 days) Half-Life from Model Lake : 3.413E+006 hours (1.422E+005 days) Removal In Wastewater Treatment: Total removal: 93.62 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.84 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 0.0196 7.5 1000 Water 0.876 4.32e+003 1000 Soil 46.4 8.64e+003 1000 Sediment 52.7 3.89e+004 0 Persistence Time: 1.14e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight