2-Cyano-N-(ethylcarbamoyl)-2-(methoxyimino)acetamide
CCNC(=O)NC(=O)C(=NOC)C#N
InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)
XERJKGMBORTKEO-UHFFFAOYSA-N
CSID:38865, http://www.chemspider.com/Chemical-Structure.38865.html (accessed 06:47, Jun 8, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.28 (Adapted Stein & Brown method) Melting Pt (deg C): 188.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-008 (Modified Grain method) MP (exp database): 160.5 deg C VP (exp database): 1.13E-06 mm Hg at 25 deg C Subcooled liquid VP: 2.47E-005 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 10.62 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 890 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997) @ pH 5 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1473.8 mg/L Wat Sol (Exper. database match) = 890.00 Exper. Ref: TOMLIN,C (1997) @ pH 5 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.31E-010 atm-m3/mole Group Method: Incomplete Exper Database: 3.31E-10 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.426E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -7.869 (exp database) Log Koa (KOAWIN v1.10 estimate): 12.109 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9602 Biowin2 (Non-Linear Model) : 0.9921 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6788 (weeks-months) Biowin4 (Primary Survey Model) : 3.4966 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2444 Biowin6 (MITI Non-Linear Model): 0.0763 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7029 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): 0.00329 Pa (2.47E-005 mm Hg) Log Koa (Koawin est ): 12.109 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000911 Octanol/air (Koa) model: 0.316 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0319 Mackay model : 0.0679 Octanol/air (Koa) model: 0.962 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.0212 E-12 cm3/molecule-sec Half-Life = 1.776 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.317 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0499 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38 Log Koc: 1.580 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 = 2.568 (BCF = 369.5) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 3.31E-010 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.49E+006 hours (1.038E+005 days) Half-Life from Model Lake : 2.716E+007 hours (1.132E+006 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 0.00461 42.6 1000 Water 10.6 900 1000 Soil 85 1.8e+003 1000 Sediment 4.37 8.1e+003 0 Persistence Time: 1.92e+003 hr
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