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2,8-Dihydroxy-6H-dibenzo[c,h]chromene-4,12-dicarbonitrile
N#Cc4cc1c(OCc2c1ccc(O)c2)c3c(C#N)cc(O)cc34
InChI=1S/C19H10N2O3/c20-7-10-5-17-15-2-1-13(22)4-12(15)9-24-19(17)18-11(8-21)3-14(23)6-16(10)18/h1-6,22-23H,9H2
UGZYFAJTTRGNOX-UHFFFAOYSA-N
CSID:9533851, http://www.chemspider.com/Chemical-Structure.9533851.html (accessed 20:24, Apr 30, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.49 (Adapted Stein & Brown method) Melting Pt (deg C): 235.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-013 (Modified Grain method) Subcooled liquid VP: 1.99E-011 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): 1.26 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4851 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.85E-019 atm-m3/mole Group Method: 1.47E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.479E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -16.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.082 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5754 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3945 (weeks-months) Biowin4 (Primary Survey Model) : 3.4204 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2377 Biowin6 (MITI Non-Linear Model): 0.0398 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5956 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): 2.65E-009 Pa (1.99E-011 mm Hg) Log Koa (Koawin est ): 20.082 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E+003 Octanol/air (Koa) model: 2.96E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.0016 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.005 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.725E+005 Log Koc: 5.435 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 = 2.104 (BCF = 127.1) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 1.47E-018 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.061E+014 hours (2.942E+013 days) Half-Life from Model Lake : 7.703E+015 hours (3.21E+014 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 7.58e-007 4.01 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.15 8.1e+003 0 Persistence Time: 1.85e+003 hr
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