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1-(Diaminomethylene)-3,5-dimethyl-1H-pyrazol-1-ium
CC1=CC(=N[N+]1=C(N)N)C
InChI=1S/C6H10N4/c1-4-3-5(2)10(9-4)6(7)8/h3H,1-2H3,(H3,7,8)/p+1
GAZRNXIMWKZADY-UHFFFAOYSA-O
CSID:4892836, http://www.chemspider.com/Chemical-Structure.4892836.html (accessed 16:38, Apr 28, 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) = -5.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 262.33 (Adapted Stein & Brown method) Melting Pt (deg C): 80.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00418 (Modified Grain method) Subcooled liquid VP: 0.0141 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): 1e+006 log Kow used: -5.58 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.655E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7906 Biowin2 (Non-Linear Model) : 0.8990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7419 (weeks-months) Biowin4 (Primary Survey Model) : 3.5099 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3892 Biowin6 (MITI Non-Linear Model): 0.3191 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0029 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): 1.88 Pa (0.0141 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E-006 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.76E-005 Mackay model : 0.000128 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 252.2720 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.509 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.26E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 72.58 Log Koc: 1.861 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: -5.58 (estimated) Volatilization from Water: Henry LC: 7.65E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 9.023E+005 hours (3.76E+004 days) Half-Life from Model Lake : 9.844E+006 hours (4.102E+005 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 0.00951 1.02 1000 Water 47.3 900 1000 Soil 52.6 1.8e+003 1000 Sediment 0.0908 8.1e+003 0 Persistence Time: 905 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -5.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 262.33 (Adapted Stein & Brown method) Melting Pt (deg C): 80.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00418 (Modified Grain method) Subcooled liquid VP: 0.0141 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): 1e+006 log Kow used: -5.58 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.655E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7906 Biowin2 (Non-Linear Model) : 0.8990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7419 (weeks-months) Biowin4 (Primary Survey Model) : 3.5099 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3892 Biowin6 (MITI Non-Linear Model): 0.3191 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0029 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): 1.88 Pa (0.0141 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E-006 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.76E-005 Mackay model : 0.000128 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 252.2720 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.509 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.26E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 72.58 Log Koc: 1.861 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: -5.58 (estimated) Volatilization from Water: Henry LC: 7.65E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 9.023E+005 hours (3.76E+004 days) Half-Life from Model Lake : 9.844E+006 hours (4.102E+005 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 0.00951 1.02 1000 Water 47.3 900 1000 Soil 52.6 1.8e+003 1000 Sediment 0.0908 8.1e+003 0 Persistence Time: 905 hr
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