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5-Amino-1H-pyrazole-3-carbonitrile
c1c(n[nH]c1N)C#N
InChI=1S/C4H4N4/c5-2-3-1-4(6)8-7-3/h1H,(H3,6,7,8)
CLPXHJRACWYTNN-UHFFFAOYSA-N
CSID:13575276, http://www.chemspider.com/Chemical-Structure.13575276.html (accessed 15:23, May 23, 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) = -0.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.48 (Adapted Stein & Brown method) Melting Pt (deg C): 99.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00021 (Modified Grain method) Subcooled liquid VP: 0.00112 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): 2.678e+005 log Kow used: -0.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.4081e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.115E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.76 (KowWin est) Log Kaw used: -9.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.528 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7693 Biowin2 (Non-Linear Model) : 0.9854 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7429 (weeks-months) Biowin4 (Primary Survey Model) : 3.5182 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3127 Biowin6 (MITI Non-Linear Model): 0.1873 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4628 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): 0.149 Pa (0.00112 mm Hg) Log Koa (Koawin est ): 8.528 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E-005 Octanol/air (Koa) model: 8.28E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000725 Mackay model : 0.0016 Octanol/air (Koa) model: 0.00658 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00116 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.561 Log Koc: 0.193 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: -0.76 (estimated) Volatilization from Water: Henry LC: 1.26E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.831E+007 hours (2.013E+006 days) Half-Life from Model Lake : 5.27E+008 hours (2.196E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000176 1.28 1000 Water 46.4 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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