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- Double-bond stereo
(E)-1-[4-(3,5-Diphenyl-4,5-dihydro-1H-pyrazol-1-yl)phenyl]-N-(3-nitrophenyl)methanimine
c1ccc(cc1)C2CC(=NN2c3ccc(cc3)/C=N/c4cccc(c4)[N+](=O)[O-])c5ccccc5
InChI=1S/C28H22N4O2/c33-32(34)26-13-7-12-24(18-26)29-20-21-14-16-25(17-15-21)31-28(23-10-5-2-6-11-23)19-27(30-31)22-8-3-1-4-9-22/h1-18,20,28H,19H2/b29-20+
VMSSRFACACSPJK-ZTKZIYFRSA-N
CSID:2994553, http://www.chemspider.com/Chemical-Structure.2994553.html (accessed 00:18, Jul 6, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 754.26 (Adapted Stein & Brown method) Melting Pt (deg C): 331.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.45E-022 (Modified Grain method) Subcooled liquid VP: 1.61E-018 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): 0.05039 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00018808 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.93E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.369E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -18.489 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.739 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7907 Biowin2 (Non-Linear Model) : 0.5627 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2542 (weeks-months) Biowin4 (Primary Survey Model) : 3.2119 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4804 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9368 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): 2.15E-016 Pa (1.61E-018 mm Hg) Log Koa (Koawin est ): 23.739 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4E+010 Octanol/air (Koa) model: 1.35E+011 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 = 41.3677 E-12 cm3/molecule-sec Half-Life = 0.259 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.103 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 : 3.853E+008 Log Koc: 8.586 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 = 3.345 (BCF = 2214) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 7.93E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.562E+017 hours (6.508E+015 days) Half-Life from Model Lake : 1.704E+018 hours (7.099E+016 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 0.0436 6.21 1000 Water 7.51 900 1000 Soil 63.3 1.8e+003 1000 Sediment 29.2 8.1e+003 0 Persistence Time: 2.17e+003 hr
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