Try beta.chemspider
3',6'-Dihydroxy-3-oxo-N'-(sulfanylacetyl)-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carbohydrazide
c1cc2c(cc1C(=O)NNC(=O)CS)C3(c4ccc(cc4Oc5c3ccc(c5)O)O)OC2=O
InChI=1S/C23H16N2O7S/c26-12-2-5-15-18(8-12)31-19-9-13(27)3-6-16(19)23(15)17-7-11(1-4-14(17)22(30)32-23)21(29)25-24-20(28)10-33/h1-9,26-27,33H,10H2,(H,24,28)(H,25,29)
ZIEGBRJGXQZEQV-UHFFFAOYSA-N
CSID:157846, http://www.chemspider.com/Chemical-Structure.157846.html (accessed 02:53, May 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) = 1.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 793.46 (Adapted Stein & Brown method) Melting Pt (deg C): 349.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-022 (Modified Grain method) Subcooled liquid VP: 5.97E-019 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): 31.45 log Kow used: 1.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4743.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Hydrazines Phenols Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.273E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.23 (KowWin est) Log Kaw used: -24.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.326 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8802 Biowin2 (Non-Linear Model) : 0.9446 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1555 (months ) Biowin4 (Primary Survey Model) : 3.4097 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1903 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2460 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): 7.96E-017 Pa (5.97E-019 mm Hg) Log Koa (Koawin est ): 25.326 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.77E+010 Octanol/air (Koa) model: 5.2E+012 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 = 325.1064 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.688 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs 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 : 7.785E+005 Log Koc: 5.891 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 = 0.250 (BCF = 1.78) log Kow used: 1.23 (estimated) Volatilization from Water: Henry LC: 1.96E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.438E+022 hours (2.682E+021 days) Half-Life from Model Lake : 7.023E+023 hours (2.926E+022 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 9.3e-007 0.768 1000 Water 39.9 1.44e+003 1000 Soil 60 2.88e+003 1000 Sediment 0.0908 1.3e+004 0 Persistence Time: 1.36e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight