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- Double-bond stereo
N-(3-Chloro-2-methylphenyl)-4-oxo-4-[(2E)-2-(1H-pyrrol-2-ylmethylene)hydrazino]butanamide
Cc1c(cccc1Cl)NC(=O)CCC(=O)N/N=C/c2ccc[nH]2
InChI=1S/C16H17ClN4O2/c1-11-13(17)5-2-6-14(11)20-15(22)7-8-16(23)21-19-10-12-4-3-9-18-12/h2-6,9-10,18H,7-8H2,1H3,(H,20,22)(H,21,23)/b19-10+
OXSJACWIBFQMPA-VXLYETTFSA-N
CSID:12625117, http://www.chemspider.com/Chemical-Structure.12625117.html (accessed 15:22, Jul 6, 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) = 1.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.12 (Adapted Stein & Brown method) Melting Pt (deg C): 250.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.68E-013 (Modified Grain method) Subcooled liquid VP: 2.43E-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): 813.5 log Kow used: 1.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 433.12 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.86E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.672E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.15 (KowWin est) Log Kaw used: -13.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6715 Biowin2 (Non-Linear Model) : 0.3860 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1281 (months ) Biowin4 (Primary Survey Model) : 3.3392 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0347 Biowin6 (MITI Non-Linear Model): 0.0139 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9934 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): 3.24E-008 Pa (2.43E-010 mm Hg) Log Koa (Koawin est ): 14.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 92.6 Octanol/air (Koa) model: 145 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 = 213.0399 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.602 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 : 1.271E+004 Log Koc: 4.104 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 = 0.188 (BCF = 1.542) log Kow used: 1.15 (estimated) Volatilization from Water: Henry LC: 5.86E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.823E+012 hours (7.594E+010 days) Half-Life from Model Lake : 1.988E+013 hours (8.285E+011 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 3.7e-005 1.21 1000 Water 41.2 1.44e+003 1000 Soil 58.7 2.88e+003 1000 Sediment 0.0915 1.3e+004 0 Persistence Time: 1.33e+003 hr
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