5-(Aminomethyl)-1,2-dihydro-3H-pyrazol-3-one
c1c([nH][nH]c1=O)CN
InChI=1S/C4H7N3O/c5-2-3-1-4(8)7-6-3/h1H,2,5H2,(H2,6,7,8)
MKSFCAQPDWJPND-UHFFFAOYSA-N
CSID:2339819, http://www.chemspider.com/Chemical-Structure.2339819.html (accessed 14:10, Jun 2, 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) = -2.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 320.20 (Adapted Stein & Brown method) Melting Pt (deg C): 121.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.3E-005 (Modified Grain method) Subcooled liquid VP: 0.000663 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): 4.889e+005 log Kow used: -2.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.05E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.222E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.31 (KowWin est) Log Kaw used: -12.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.297 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8475 Biowin2 (Non-Linear Model) : 0.9250 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9736 (weeks ) Biowin4 (Primary Survey Model) : 3.7278 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0915 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9658 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): 0.0884 Pa (0.000663 mm Hg) Log Koa (Koawin est ): 10.297 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.39E-005 Octanol/air (Koa) model: 0.00486 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00122 Mackay model : 0.00271 Octanol/air (Koa) model: 0.28 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.4352 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.102 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.00197 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.64 Log Koc: 1.598 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 = 0.500 (BCF = 3.162) log Kow used: -2.31 (estimated) Volatilization from Water: Henry LC: 6.05E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.029E+011 hours (4.289E+009 days) Half-Life from Model Lake : 1.123E+012 hours (4.678E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.43e-007 2.02 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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