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3-(4-Methoxybenzoyl)-1,1,2,2-cyclopropanetetracarbonitrile
N#CC2(C#N)C(C(=O)c1ccc(OC)cc1)C2(C#N)C#N
InChI=1S/C15H8N4O2/c1-21-11-4-2-10(3-5-11)12(20)13-14(6-16,7-17)15(13,8-18)9-19/h2-5,13H,1H3
DNNZDTVTFLRJBA-UHFFFAOYSA-N
CSID:6338081, http://www.chemspider.com/Chemical-Structure.6338081.html (accessed 13:19, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.88 (Adapted Stein & Brown method) Melting Pt (deg C): 210.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-010 (Modified Grain method) Subcooled liquid VP: 3.7E-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): 19.96 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54683 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 : 1.34E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.266E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -18.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.381 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6149 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7543 (months ) Biowin4 (Primary Survey Model) : 2.9364 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6708 Biowin6 (MITI Non-Linear Model): 0.2334 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4681 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): 4.93E-006 Pa (3.7E-008 mm Hg) Log Koa (Koawin est ): 21.381 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.608 Octanol/air (Koa) model: 5.9E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.4765 E-12 cm3/molecule-sec Half-Life = 0.522 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.268 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2294 Log Koc: 3.361 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 = 0.859 (BCF = 7.233) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 1.34E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.262E+016 hours (3.026E+015 days) Half-Life from Model Lake : 7.922E+017 hours (3.301E+016 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 2.29e-012 12.5 1000 Water 10.2 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.341 1.3e+004 0 Persistence Time: 2.73e+003 hr
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