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- Double-bond stereo
Ethyl 4-{3-[(E)-(carbamothioylhydrazono)methyl]-2,5-diphenyl-1H-pyrrol-1-yl}benzoate
CCOC(=O)c1ccc(cc1)n2c(cc(c2c3ccccc3)/C=N/NC(=S)N)c4ccccc4
InChI=1S/C27H24N4O2S/c1-2-33-26(32)21-13-15-23(16-14-21)31-24(19-9-5-3-6-10-19)17-22(18-29-30-27(28)34)25(31)20-11-7-4-8-12-20/h3-18H,2H2,1H3,(H3,28,30,34)/b29-18+
NIHAIDVYXYRWBV-RDRPBHBLSA-N
CSID:5273150, http://www.chemspider.com/Chemical-Structure.5273150.html (accessed 13:39, May 7, 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) = 6.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.58 (Adapted Stein & Brown method) Melting Pt (deg C): 286.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-015 (Modified Grain method) Subcooled liquid VP: 2.25E-012 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): 0.003278 log Kow used: 6.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00063902 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.398E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.49 (KowWin est) Log Kaw used: -15.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.857 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1650 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2937 (weeks-months) Biowin4 (Primary Survey Model) : 3.6159 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0482 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5755 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): 3E-010 Pa (2.25E-012 mm Hg) Log Koa (Koawin est ): 21.857 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E+004 Octanol/air (Koa) model: 1.77E+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 = 287.6017 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.777 Min 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 : 1.071E+007 Log Koc: 7.030 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.597E-002 L/mol-sec Kb Half-Life at pH 8: 222.988 days Kb Half-Life at pH 7: 6.105 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.295 (BCF = 1.972e+004) log Kow used: 6.49 (estimated) Volatilization from Water: Henry LC: 1.05E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.207E+014 hours (5.029E+012 days) Half-Life from Model Lake : 1.317E+015 hours (5.486E+013 days) Removal In Wastewater Treatment: Total removal: 93.42 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.65 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 3.08e-005 0.893 1000 Water 2.2 900 1000 Soil 43.2 1.8e+003 1000 Sediment 54.6 8.1e+003 0 Persistence Time: 3.8e+003 hr
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