Try beta.chemspider
- Charge
1,1'-[(5-Thioxo-1H-1,2,4-triazole-1,4(5H)-diyl)bis(methylene)]bis(4-methylpiperidinium)
CC1CC[NH+](CC1)Cn2cnn(c2=S)C[NH+]3CCC(CC3)C
InChI=1S/C16H29N5S/c1-14-3-7-18(8-4-14)12-20-11-17-21(16(20)22)13-19-9-5-15(2)6-10-19/h11,14-15H,3-10,12-13H2,1-2H3/p+2
OEUJYXXTYMDFHO-UHFFFAOYSA-P
CSID:3505361, http://www.chemspider.com/Chemical-Structure.3505361.html (accessed 12:14, Apr 24, 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) = 4.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.82 (Adapted Stein & Brown method) Melting Pt (deg C): 191.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.17E-009 (Modified Grain method) Subcooled liquid VP: 3.95E-007 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): 1.21 log Kow used: 4.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2686.1 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 : 6.85E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.522E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.53 (KowWin est) Log Kaw used: -5.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3932 Biowin2 (Non-Linear Model) : 0.0342 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9205 (months ) Biowin4 (Primary Survey Model) : 3.0104 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0015 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8304 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): 5.27E-005 Pa (3.95E-007 mm Hg) Log Koa (Koawin est ): 10.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.057 Octanol/air (Koa) model: 0.00297 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.673 Mackay model : 0.82 Octanol/air (Koa) model: 0.192 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 425.7031 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.090 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.12E+004 Log Koc: 4.049 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 = 2.787 (BCF = 612.9) log Kow used: 4.53 (estimated) Volatilization from Water: Henry LC: 6.85E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.537E+004 hours (640.6 days) Half-Life from Model Lake : 1.679E+005 hours (6995 days) Removal In Wastewater Treatment: Total removal: 57.60 percent Total biodegradation: 0.53 percent Total sludge adsorption: 57.07 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 0.0151 0.603 1000 Water 11.6 1.44e+003 1000 Soil 76.1 2.88e+003 1000 Sediment 12.3 1.3e+004 0 Persistence Time: 1.86e+003 hr
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