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[4-(2-Chloro-6-nitrophenyl)-1-piperazinyl](3,5-dichloro-2-methoxyphenyl)methanone
COc1c(cc(cc1Cl)Cl)C(=O)N2CCN(CC2)c3c(cccc3Cl)[N+](=O)[O-]
InChI=1S/C18H16Cl3N3O4/c1-28-17-12(9-11(19)10-14(17)21)18(25)23-7-5-22(6-8-23)16-13(20)3-2-4-15(16)24(26)27/h2-4,9-10H,5-8H2,1H3
MLYSDGRCOLNKIV-UHFFFAOYSA-N
CSID:12792270, http://www.chemspider.com/Chemical-Structure.12792270.html (accessed 03:02, Jun 1, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.84 (Adapted Stein & Brown method) Melting Pt (deg C): 231.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-011 (Modified Grain method) Subcooled liquid VP: 2.5E-009 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): 0.1458 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10062 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.020E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -12.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1797 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0599 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5963 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4225 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0863 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): 3.33E-007 Pa (2.5E-009 mm Hg) Log Koa (Koawin est ): 16.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9 Octanol/air (Koa) model: 7.57E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.3176 E-12 cm3/molecule-sec Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.453 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9158 Log Koc: 3.962 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 = 2.594 (BCF = 392.2) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 1.51E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.177E+010 hours (3.407E+009 days) Half-Life from Model Lake : 8.92E+011 hours (3.717E+010 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 1.34e-005 4.91 1000 Water 3.79 4.32e+003 1000 Soil 92.9 8.64e+003 1000 Sediment 3.35 3.89e+004 0 Persistence Time: 8.35e+003 hr
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