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- Double-bond stereo
N'-{(E)-[4-(Dimethylamino)phenyl]methylene}-4-(2,5-dimethyl-1H-pyrrol-1-yl)benzohydrazide
O=C(c1ccc(cc1)n2c(ccc2C)C)N/N=C/c3ccc(N(C)C)cc3
InChI=1S/C22H24N4O/c1-16-5-6-17(2)26(16)21-13-9-19(10-14-21)22(27)24-23-15-18-7-11-20(12-8-18)25(3)4/h5-15H,1-4H3,(H,24,27)/b23-15+
HAXUMZADGPXFCP-HZHRSRAPSA-N
CSID:7840004, http://www.chemspider.com/Chemical-Structure.7840004.html (accessed 12:36, Apr 24, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.46 (Adapted Stein & Brown method) Melting Pt (deg C): 234.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.98E-012 (Modified Grain method) Subcooled liquid VP: 1.8E-009 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): 0.5154 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4401 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.67E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.184E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -14.635 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.335 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4800 Biowin2 (Non-Linear Model) : 0.0400 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9981 (months ) Biowin4 (Primary Survey Model) : 2.9026 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2889 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0627 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): 2.4E-007 Pa (1.8E-009 mm Hg) Log Koa (Koawin est ): 19.335 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.5 Octanol/air (Koa) model: 5.31E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.2416 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.610 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.927E+005 Log Koc: 5.285 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 = 2.921 (BCF = 834.6) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 5.67E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.96E+013 hours (8.169E+011 days) Half-Life from Model Lake : 2.139E+014 hours (8.911E+012 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 1.85e-007 1.22 1000 Water 7.17 1.44e+003 1000 Soil 81.6 2.88e+003 1000 Sediment 11.2 1.3e+004 0 Persistence Time: 3.22e+003 hr
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