Try beta.chemspider
[Chloro(phenyl)methylene]malononitrile
c1ccc(cc1)C(=C(C#N)C#N)Cl
InChI=1S/C10H5ClN2/c11-10(9(6-12)7-13)8-4-2-1-3-5-8/h1-5H
HGWXUOJXKLGEAF-UHFFFAOYSA-N
CSID:154132, http://www.chemspider.com/Chemical-Structure.154132.html (accessed 21:46, May 21, 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) = 2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 340.55 (Adapted Stein & Brown method) Melting Pt (deg C): 83.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.03E-005 (Modified Grain method) Subcooled liquid VP: 0.000221 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): 160.5 log Kow used: 2.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4002.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.87E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.324E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.61 (KowWin est) Log Kaw used: -6.394 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.004 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2885 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4664 (weeks-months) Biowin4 (Primary Survey Model) : 3.3495 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3365 Biowin6 (MITI Non-Linear Model): 0.0766 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5625 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): 0.0295 Pa (0.000221 mm Hg) Log Koa (Koawin est ): 9.004 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000102 Octanol/air (Koa) model: 0.000248 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00366 Mackay model : 0.00808 Octanol/air (Koa) model: 0.0194 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.4245 E-12 cm3/molecule-sec Half-Life = 4.412 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 52.939 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.000751 E-17 cm3/molecule-sec Half-Life = 1526.472 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00587 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1763 Log Koc: 3.246 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 = 1.309 (BCF = 20.36) log Kow used: 2.61 (estimated) Volatilization from Water: Henry LC: 9.87E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.147E+004 hours (3395 days) Half-Life from Model Lake : 8.889E+005 hours (3.704E+004 days) Removal In Wastewater Treatment: Total removal: 3.45 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.34 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 0.0765 106 1000 Water 15.3 900 1000 Soil 84.4 1.8e+003 1000 Sediment 0.154 8.1e+003 0 Persistence Time: 1.64e+003 hr
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