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2-(4-Chlorophenoxy)-N'-{[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]methylene}acetohydrazide
Cc1cc(c(n1c2cccc(c2)[N+](=O)[O-])C)C=NNC(=O)COc3ccc(cc3)Cl
InChI=1S/C21H19ClN4O4/c1-14-10-16(15(2)25(14)18-4-3-5-19(11-18)26(28)29)12-23-24-21(27)13-30-20-8-6-17(22)7-9-20/h3-12H,13H2,1-2H3,(H,24,27)
OBBCTQBQGHWNGU-UHFFFAOYSA-N
CSID:3335135, http://www.chemspider.com/Chemical-Structure.3335135.html (accessed 04:37, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.01 (Adapted Stein & Brown method) Melting Pt (deg C): 263.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.72E-014 (Modified Grain method) Subcooled liquid VP: 4.04E-011 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): 0.06539 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20287 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.349E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -16.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.002 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2981 Biowin2 (Non-Linear Model) : 0.0152 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6719 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8982 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3474 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1456 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): 5.39E-009 Pa (4.04E-011 mm Hg) Log Koa (Koawin est ): 21.002 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 557 Octanol/air (Koa) model: 2.47E+008 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 = 211.9850 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.605 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 : 1.464E+006 Log Koc: 6.165 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 = 3.009 (BCF = 1020) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 1.61E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.513E+014 hours (3.131E+013 days) Half-Life from Model Lake : 8.196E+015 hours (3.415E+014 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 9.71e-008 1.21 1000 Water 3.18 4.32e+003 1000 Soil 86.5 8.64e+003 1000 Sediment 10.3 3.89e+004 0 Persistence Time: 9.07e+003 hr
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