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- Double-bond stereo
3,3'-[(1E,2E)-1,2-Hydrazinediylidenedi(E)methylylidene]bis[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrole]
Clc1ccc(cc1)n2c(cc(c2C)\C=N\N=C\c4c(n(c3ccc(Cl)cc3)c(c4)C)C)C
InChI=1S/C26H24Cl2N4/c1-17-13-21(19(3)31(17)25-9-5-23(27)6-10-25)15-29-30-16-22-14-18(2)32(20(22)4)26-11-7-24(28)8-12-26/h5-16H,1-4H3/b29-15+,30-16+
WIAGJCHPHASHGX-CMNXJCJSSA-N
CSID:5284285, http://www.chemspider.com/Chemical-Structure.5284285.html (accessed 20:26, May 17, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 9.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.01 (Adapted Stein & Brown method) Melting Pt (deg C): 247.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-012 (Modified Grain method) Subcooled liquid VP: 3.29E-010 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): 1.528e-005 log Kow used: 9.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.8031e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.028E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.26 (KowWin est) Log Kaw used: -13.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.577 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3808 Biowin2 (Non-Linear Model) : 0.0050 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4625 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5743 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4257 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3437 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): 4.39E-008 Pa (3.29E-010 mm Hg) Log Koa (Koawin est ): 22.577 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 68.4 Octanol/air (Koa) model: 9.27E+009 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 = 204.4240 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.628 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 6.07E+008 Log Koc: 8.783 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 = 1.720 (BCF = 52.46) log Kow used: 9.26 (estimated) Volatilization from Water: Henry LC: 1.18E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.068E+012 hours (4.45E+010 days) Half-Life from Model Lake : 1.165E+013 hours (4.855E+011 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 4.81e-006 1.26 1000 Water 0.586 4.32e+003 1000 Soil 52.6 8.64e+003 1000 Sediment 46.8 3.89e+004 0 Persistence Time: 1.5e+004 hr
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