Try beta.chemspider
9'-Methoxy-4'H-spiro[naphtho[1,8-de][1,3]dioxine-2,5'-naphtho[1,2-b]furan]-2',3'-dicarbonitrile
N#Cc5c(C#N)oc6c1c(OC)cccc1C2(Oc4cccc3cccc(O2)c34)Cc56
InChI=1S/C25H14N2O4/c1-28-18-8-4-7-17-23(18)24-15(16(12-26)21(13-27)29-24)11-25(17)30-19-9-2-5-14-6-3-10-20(31-25)22(14)19/h2-10H,11H2,1H3
XDPGBQFPMMTSMR-UHFFFAOYSA-N
CSID:9146727, http://www.chemspider.com/Chemical-Structure.9146727.html (accessed 03:25, Jul 6, 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) = 6.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.59 (Adapted Stein & Brown method) Melting Pt (deg C): 253.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.67E-013 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 0.000515 log Kow used: 6.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7062e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.849E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.28 (KowWin est) Log Kaw used: -12.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.660 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4345 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6750 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1404 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3184 Biowin6 (MITI Non-Linear Model): 0.0324 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0243 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): 1.95E-008 Pa (1.46E-010 mm Hg) Log Koa (Koawin est ): 18.660 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 154 Octanol/air (Koa) model: 1.12E+006 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 = 226.0490 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.568 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 : 4.893E+006 Log Koc: 6.690 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 = 4.132 (BCF = 1.356e+004) log Kow used: 6.28 (estimated) Volatilization from Water: Henry LC: 1.02E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.157E+011 hours (4.821E+009 days) Half-Life from Model Lake : 1.262E+012 hours (5.26E+010 days) Removal In Wastewater Treatment: Total removal: 93.04 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.27 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 0.000104 1.14 1000 Water 0.942 4.32e+003 1000 Soil 57 8.64e+003 1000 Sediment 42.1 3.89e+004 0 Persistence Time: 1.37e+004 hr
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