Try beta.chemspider
({[4-(2-Naphthyloxy)phenyl]amino}methylene)malononitrile
c1ccc2cc(ccc2c1)Oc3ccc(cc3)NC=C(C#N)C#N
InChI=1S/C20H13N3O/c21-12-15(13-22)14-23-18-6-9-19(10-7-18)24-20-8-5-16-3-1-2-4-17(16)11-20/h1-11,14,23H
UKUMQYHVKUZWDJ-UHFFFAOYSA-N
CSID:3294240, http://www.chemspider.com/Chemical-Structure.3294240.html (accessed 16:50, Apr 25, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.23 (Adapted Stein & Brown method) Melting Pt (deg C): 217.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-010 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 0.9393 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.779 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 : 7.76E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.361E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -11.499 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.929 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1115 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1533 (months ) Biowin4 (Primary Survey Model) : 3.2369 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0633 Biowin6 (MITI Non-Linear Model): 0.0105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3870 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): 1.51E-006 Pa (1.13E-008 mm Hg) Log Koa (Koawin est ): 15.929 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99 Octanol/air (Koa) model: 2.08E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.4999 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.303 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.000438 E-17 cm3/molecule-sec Half-Life = 2619.425 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.17E+004 Log Koc: 4.620 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 = 2.713 (BCF = 515.9) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 7.76E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.331E+010 hours (5.547E+008 days) Half-Life from Model Lake : 1.452E+011 hours (6.051E+009 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 3.92e-005 2.61 1000 Water 7.82 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 6.56 1.3e+004 0 Persistence Time: 3.06e+003 hr
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