- Double-bond stereo
N-(4-{3-[(E)-{[Hydroxy(diphenyl)acetyl]hydrazono}methyl]-2,5-dimethyl-1H-pyrrol-1-yl}phenyl)acetamide
Cc1cc(c(n1c2ccc(cc2)NC(=O)C)C)/C=N/NC(=O)C(c3ccccc3)(c4ccccc4)O
InChI=1S/C29H28N4O3/c1-20-18-23(21(2)33(20)27-16-14-26(15-17-27)31-22(3)34)19-30-32-28(35)29(36,24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-19,36H,1-3H3,(H,31,34)(H,32,35)/b30-19+
MNQRXEOAZZJCQC-NDZAJKAJSA-N
CSID:5273246, http://www.chemspider.com/Chemical-Structure.5273246.html (accessed 19:14, Sep 26, 2023)
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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 749.86 (Adapted Stein & Brown method) Melting Pt (deg C): 329.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.07E-022 (Modified Grain method) Subcooled liquid VP: 2.24E-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): 0.849 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0067 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.32E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.010E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -17.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.437 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9105 Biowin2 (Non-Linear Model) : 0.8705 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7652 (months ) Biowin4 (Primary Survey Model) : 3.0791 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3265 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8511 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): 2.99E-016 Pa (2.24E-018 mm Hg) Log Koa (Koawin est ): 21.437 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E+010 Octanol/air (Koa) model: 6.71E+008 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 = 207.9540 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.617 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 : 8.02E+005 Log Koc: 5.904 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 = 2.050 (BCF = 112.3) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 3.32E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.866E+016 hours (1.611E+015 days) Half-Life from Model Lake : 4.217E+017 hours (1.757E+016 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 0.028 1.23 1000 Water 13.1 1.44e+003 1000 Soil 85.5 2.88e+003 1000 Sediment 1.35 1.3e+004 0 Persistence Time: 1.78e+003 hr
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