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3-[1-(2-Chlorophenyl)-2-nitroethyl]-2-phenyl-1H-indol-1-ol
c1ccc(cc1)c2c(c3ccccc3n2O)C(C[N+](=O)[O-])c4ccccc4Cl
InChI=1S/C22H17ClN2O3/c23-19-12-6-4-10-16(19)18(14-24(26)27)21-17-11-5-7-13-20(17)25(28)22(21)15-8-2-1-3-9-15/h1-13,18,28H,14H2
JLCOEUDRHPWHTO-UHFFFAOYSA-N
CSID:4229754, http://www.chemspider.com/Chemical-Structure.4229754.html (accessed 05:03, Jun 13, 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) = 5.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.91 (Adapted Stein & Brown method) Melting Pt (deg C): 238.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.95E-013 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 0.0158 log Kow used: 5.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.046775 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.619E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5609 Biowin2 (Non-Linear Model) : 0.0989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0716 (months ) Biowin4 (Primary Survey Model) : 3.0520 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3039 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6440 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): 1.35E-008 Pa (1.01E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 223 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.5795 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.624 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.622E+007 Log Koc: 7.210 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 = 3.756 (BCF = 5695) log Kow used: 5.79 (estimated) Volatilization from Water: Henry LC: 1.62E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 7.166E+007 hours (2.986E+006 days) Half-Life from Model Lake : 7.817E+008 hours (3.257E+007 days) Removal In Wastewater Treatment: Total removal: 91.01 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.25 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 0.0157 1.25 1000 Water 3.78 1.44e+003 1000 Soil 41.9 2.88e+003 1000 Sediment 54.3 1.3e+004 0 Persistence Time: 3.5e+003 hr
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