Try beta.chemspider
- Double-bond stereo
(2E)-3-(4-Chlorophenyl)-2-cyano-N-[(E)-(hydroxyamino)methylene]acrylamide
Clc1ccc(/C=C(\C#N)C(=O)/N=C/NO)cc1
InChI=1S/C11H8ClN3O2/c12-10-3-1-8(2-4-10)5-9(6-13)11(16)14-7-15-17/h1-5,7,17H,(H,14,15,16)/b9-5+
ODGOMLZNMNSMME-WEVVVXLNSA-N
CSID:5401381, http://www.chemspider.com/Chemical-Structure.5401381.html (accessed 19:56, 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) = 1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.44 (Adapted Stein & Brown method) Melting Pt (deg C): 175.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-010 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 1075 log Kow used: 1.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 75033 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.76E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.679E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (KowWin est) Log Kaw used: -14.628 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.888 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7533 Biowin2 (Non-Linear Model) : 0.8901 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3585 (weeks-months) Biowin4 (Primary Survey Model) : 3.2570 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0356 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1873 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): 1.36E-006 Pa (1.02E-008 mm Hg) Log Koa (Koawin est ): 15.888 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21 Octanol/air (Koa) model: 1.9E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.1980 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.472 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec Half-Life = 10.914 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.319E+004 Log Koc: 4.120 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 = 0.273 (BCF = 1.876) log Kow used: 1.26 (estimated) Volatilization from Water: Henry LC: 5.76E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.606E+013 hours (6.692E+011 days) Half-Life from Model Lake : 1.752E+014 hours (7.3E+012 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 7.4e-008 2.91 1000 Water 37.1 900 1000 Soil 62.8 1.8e+003 1000 Sediment 0.0842 8.1e+003 0 Persistence Time: 1.11e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight