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- Double-bond stereo
(2E)-3-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]acrylamide
CCn1cc(c(n1)C)CNC(=O)/C=C/c2cnn(c2C)CC
InChI=1S/C16H23N5O/c1-5-20-11-15(12(3)19-20)9-17-16(22)8-7-14-10-18-21(6-2)13(14)4/h7-8,10-11H,5-6,9H2,1-4H3,(H,17,22)/b8-7+
STYGQGFNTPWDKI-BQYQJAHWSA-N
CSID:4861531, http://www.chemspider.com/Chemical-Structure.4861531.html (accessed 21:12, 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) = 2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.76 (Adapted Stein & Brown method) Melting Pt (deg C): 202.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-009 (Modified Grain method) Subcooled liquid VP: 9.41E-008 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): 131.3 log Kow used: 2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1864.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.775E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (KowWin est) Log Kaw used: -12.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.356 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9235 Biowin2 (Non-Linear Model) : 0.9292 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3292 (weeks-months) Biowin4 (Primary Survey Model) : 3.4813 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0978 Biowin6 (MITI Non-Linear Model): 0.0265 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9277 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): 1.25E-005 Pa (9.41E-008 mm Hg) Log Koa (Koawin est ): 14.356 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.239 Octanol/air (Koa) model: 55.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.896 Mackay model : 0.95 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.6924 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 185.3524 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.703 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.692 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2318 Log Koc: 3.365 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 = 1.070 (BCF = 11.74) log Kow used: 2.30 (estimated) Volatilization from Water: Henry LC: 2.15E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.728E+010 hours (1.97E+009 days) Half-Life from Model Lake : 5.157E+011 hours (2.149E+010 days) Removal In Wastewater Treatment: Total removal: 2.64 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.54 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 2.54e-006 1.33 1000 Water 18.3 900 1000 Soil 81.6 1.8e+003 1000 Sediment 0.107 8.1e+003 0 Persistence Time: 1.57e+003 hr
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