Try beta.chemspider
3,3-Bis(4-hydroxy-3-methylphenyl)-7-methyl-5-nitro-1,3-dihydro-2H-indol-2-one
Cc1cc(ccc1O)C2(c3cc(cc(c3NC2=O)C)[N+](=O)[O-])c4ccc(c(c4)C)O
InChI=1S/C23H20N2O5/c1-12-8-15(4-6-19(12)26)23(16-5-7-20(27)13(2)9-16)18-11-17(25(29)30)10-14(3)21(18)24-22(23)28/h4-11,26-27H,1-3H3,(H,24,28)
IGWBHQGNUSPMGY-UHFFFAOYSA-N
CSID:2180878, http://www.chemspider.com/Chemical-Structure.2180878.html (accessed 15:30, Jun 16, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.20 (Adapted Stein & Brown method) Melting Pt (deg C): 277.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.85E-017 (Modified Grain method) Subcooled liquid VP: 4.15E-014 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): 0.1472 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.49308 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.46E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.476E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -19.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.711 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6718 Biowin2 (Non-Linear Model) : 0.3260 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7577 (months ) Biowin4 (Primary Survey Model) : 3.0816 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1658 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9974 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): 5.53E-012 Pa (4.15E-014 mm Hg) Log Koa (Koawin est ): 24.711 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.42E+005 Octanol/air (Koa) model: 1.26E+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 = 99.2241 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.294 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 : 8.516E+005 Log Koc: 5.930 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 = 3.340 (BCF = 2187) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 8.46E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.392E+018 hours (5.799E+016 days) Half-Life from Model Lake : 1.518E+019 hours (6.326E+017 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 1.26e-007 2.59 1000 Water 5.12 1.44e+003 1000 Soil 68.3 2.88e+003 1000 Sediment 26.6 1.3e+004 0 Persistence Time: 3.85e+003 hr
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