Try beta.chemspider
(3,4-Dihydroxybenzylidene)malononitrile
c1cc(c(cc1C=C(C#N)C#N)O)O
InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H
VTJXFTPMFYAJJU-UHFFFAOYSA-N
CSID:1969, http://www.chemspider.com/Chemical-Structure.1969.html (accessed 15:18, May 4, 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) = 1.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.11 (Adapted Stein & Brown method) Melting Pt (deg C): 152.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.86E-008 (Modified Grain method) Subcooled liquid VP: 5.66E-007 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): 1.092e+004 log Kow used: 1.16 (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 Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.416E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.16 (KowWin est) Log Kaw used: -14.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.375 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5045 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7358 (weeks-months) Biowin4 (Primary Survey Model) : 3.5281 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4609 Biowin6 (MITI Non-Linear Model): 0.2660 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6377 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): 7.55E-005 Pa (5.66E-007 mm Hg) Log Koa (Koawin est ): 15.375 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0398 Octanol/air (Koa) model: 582 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.589 Mackay model : 0.761 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.0751 E-12 cm3/molecule-sec Half-Life = 0.444 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.331 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.005250 E-17 cm3/molecule-sec Half-Life = 218.285 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.675 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2798 Log Koc: 3.447 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 = 0.190 (BCF = 1.55) log Kow used: 1.16 (estimated) Volatilization from Water: Henry LC: 1.49E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.361E+012 hours (2.234E+011 days) Half-Life from Model Lake : 5.849E+013 hours (2.437E+012 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 5.12e-009 10.6 1000 Water 38.6 900 1000 Soil 61.3 1.8e+003 1000 Sediment 0.0848 8.1e+003 0 Persistence Time: 1.09e+003 hr
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