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- Double-bond stereo
N'-[(E)-(4-Chlorophenyl)methylene]-3-{4-[(4-methylbenzyl)oxy]phenyl}-1H-pyrazole-5-carbohydrazide
O=C(c1cc(nn1)c3ccc(OCc2ccc(cc2)C)cc3)N/N=C/c4ccc(Cl)cc4
InChI=1S/C25H21ClN4O2/c1-17-2-4-19(5-3-17)16-32-22-12-8-20(9-13-22)23-14-24(29-28-23)25(31)30-27-15-18-6-10-21(26)11-7-18/h2-15H,16H2,1H3,(H,28,29)(H,30,31)/b27-15+
PQJNPNBFCGAIIA-JFLMPSFJSA-N
CSID:7908801, http://www.chemspider.com/Chemical-Structure.7908801.html (accessed 06:08, Jul 9, 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) = 5.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 681.15 (Adapted Stein & Brown method) Melting Pt (deg C): 297.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.92E-016 (Modified Grain method) Subcooled liquid VP: 5.33E-013 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): 0.02693 log Kow used: 5.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0084931 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.83E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.070E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.59 (KowWin est) Log Kaw used: -14.396 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.986 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5399 Biowin2 (Non-Linear Model) : 0.0759 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8764 (months ) Biowin4 (Primary Survey Model) : 3.0491 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3273 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9748 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): 7.11E-011 Pa (5.33E-013 mm Hg) Log Koa (Koawin est ): 19.986 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.22E+004 Octanol/air (Koa) model: 2.38E+007 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 = 62.8490 E-12 cm3/molecule-sec Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.042 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 : 1.232E+006 Log Koc: 6.091 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 = 3.605 (BCF = 4030) log Kow used: 5.59 (estimated) Volatilization from Water: Henry LC: 9.83E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.256E+013 hours (5.235E+011 days) Half-Life from Model Lake : 1.371E+014 hours (5.711E+012 days) Removal In Wastewater Treatment: Total removal: 89.31 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.56 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 0.00109 4.08 1000 Water 3.71 1.44e+003 1000 Soil 58.6 2.88e+003 1000 Sediment 37.7 1.3e+004 0 Persistence Time: 4.43e+003 hr
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