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(4,6-Dioxo-5-phenyltetrahydro-2(1H)-pyrimidinylidene)malononitrile
c1ccc(cc1)C2C(=O)NC(=C(C#N)C#N)NC2=O
InChI=1S/C13H8N4O2/c14-6-9(7-15)11-16-12(18)10(13(19)17-11)8-4-2-1-3-5-8/h1-5,10H,(H,16,18)(H,17,19)
WQIZWILKLBDFOD-UHFFFAOYSA-N
CSID:321241, http://www.chemspider.com/Chemical-Structure.321241.html (accessed 03:00, Apr 27, 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) = 0.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.77 (Adapted Stein & Brown method) Melting Pt (deg C): 246.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-012 (Modified Grain method) Subcooled liquid VP: 3.76E-010 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): 595.2 log Kow used: 0.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 2.00E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.252E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.01 (KowWin est) Log Kaw used: -13.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.097 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.8445 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3157 (weeks-months) Biowin4 (Primary Survey Model) : 3.7006 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3896 Biowin6 (MITI Non-Linear Model): 0.1607 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6400 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): 5.01E-008 Pa (3.76E-010 mm Hg) Log Koa (Koawin est ): 13.097 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 59.8 Octanol/air (Koa) model: 3.07 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.7309 E-12 cm3/molecule-sec Half-Life = 0.603 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.239 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 804 Log Koc: 2.905 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 = 0.500 (BCF = 3.162) log Kow used: 0.01 (estimated) Volatilization from Water: Henry LC: 2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.649E+011 hours (1.937E+010 days) Half-Life from Model Lake : 5.072E+012 hours (2.113E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000109 14.5 1000 Water 45.8 900 1000 Soil 54.1 1.8e+003 1000 Sediment 0.0887 8.1e+003 0 Persistence Time: 982 hr
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