- Double-bond stereo
N'-[(E)-4-Biphenylylmethylene]-2-[4-(4-methylbenzyl)-1-piperazinyl]acetohydrazide
O=C(N/N=C/c2ccc(c1ccccc1)cc2)CN4CCN(Cc3ccc(cc3)C)CC4
InChI=1S/C27H30N4O/c1-22-7-9-24(10-8-22)20-30-15-17-31(18-16-30)21-27(32)29-28-19-23-11-13-26(14-12-23)25-5-3-2-4-6-25/h2-14,19H,15-18,20-21H2,1H3,(H,29,32)/b28-19+
FDQFUVZFFKXMLX-TURZUDJPSA-N
CSID:7908512, http://www.chemspider.com/Chemical-Structure.7908512.html (accessed 11:21, Apr 18, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.00 (Adapted Stein & Brown method) Melting Pt (deg C): 269.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.02E-014 (Modified Grain method) Subcooled liquid VP: 1.96E-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): 0.6712 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.421 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.75E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.362E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -14.712 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.802 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3167 Biowin2 (Non-Linear Model) : 0.0060 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6941 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5927 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5154 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1361 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): 2.61E-009 Pa (1.96E-011 mm Hg) Log Koa (Koawin est ): 18.802 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15E+003 Octanol/air (Koa) model: 1.56E+006 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 = 211.1781 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.608 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 : 2.454E+007 Log Koc: 7.390 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 = 2.450 (BCF = 281.9) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 4.75E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.546E+013 hours (1.061E+012 days) Half-Life from Model Lake : 2.777E+014 hours (1.157E+013 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 6.75e-006 1.22 1000 Water 3.96 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 2.16 3.89e+004 0 Persistence Time: 8.19e+003 hr
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