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- Double-bond stereo
N'-{(E)-[4-(Benzyloxy)phenyl]methylene}-2-(4-benzyl-1-piperazinyl)acetohydrazide
O=C(N/N=C/c2ccc(OCc1ccccc1)cc2)CN4CCN(Cc3ccccc3)CC4
InChI=1S/C27H30N4O2/c32-27(21-31-17-15-30(16-18-31)20-24-7-3-1-4-8-24)29-28-19-23-11-13-26(14-12-23)33-22-25-9-5-2-6-10-25/h1-14,19H,15-18,20-22H2,(H,29,32)/b28-19+
UOCHCUIVHIOHSQ-TURZUDJPSA-N
CSID:7906169, http://www.chemspider.com/Chemical-Structure.7906169.html (accessed 20:18, Apr 29, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.97 (Adapted Stein & Brown method) Melting Pt (deg C): 268.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-014 (Modified Grain method) Subcooled liquid VP: 2.21E-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): 1.488 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.91 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 : 2.67E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.824E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -15.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.532 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5144 Biowin2 (Non-Linear Model) : 0.1330 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6975 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7201 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4567 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4709 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): 2.95E-009 Pa (2.21E-011 mm Hg) Log Koa (Koawin est ): 19.532 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02E+003 Octanol/air (Koa) model: 8.36E+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 = 238.6419 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.538 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 : 1.149E+007 Log Koc: 7.060 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 = 2.048 (BCF = 111.6) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 2.67E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.613E+014 hours (1.922E+013 days) Half-Life from Model Lake : 5.032E+015 hours (2.097E+014 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 3.57e-007 1.08 1000 Water 4.66 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.616 3.89e+004 0 Persistence Time: 7.68e+003 hr
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