Try beta.chemspider
4-(4-Chlorophenyl)-5-(1-piperidinylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
c1cc(ccc1n2c(n[nH]c2=S)CN3CCCCC3)Cl
InChI=1S/C14H17ClN4S/c15-11-4-6-12(7-5-11)19-13(16-17-14(19)20)10-18-8-2-1-3-9-18/h4-7H,1-3,8-10H2,(H,17,20)
HXPABTAIMOEMFI-UHFFFAOYSA-N
CSID:4174560, http://www.chemspider.com/Chemical-Structure.4174560.html (accessed 23:29, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.29 (Adapted Stein & Brown method) Melting Pt (deg C): 211.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-010 (Modified Grain method) Subcooled liquid VP: 3.21E-008 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): 0.7856 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2654 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 : 7.98E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.743E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -7.486 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.336 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4230 Biowin2 (Non-Linear Model) : 0.0510 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0011 (months ) Biowin4 (Primary Survey Model) : 3.1543 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0223 Biowin6 (MITI Non-Linear Model): 0.0113 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1647 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): 4.28E-006 Pa (3.21E-008 mm Hg) Log Koa (Koawin est ): 12.336 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.701 Octanol/air (Koa) model: 0.532 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.982 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.0810 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.617 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2672 Log Koc: 3.427 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 = 3.035 (BCF = 1083) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 7.98E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.289E+006 hours (5.372E+004 days) Half-Life from Model Lake : 1.407E+007 hours (5.861E+005 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 0.0219 1.23 1000 Water 9.23 1.44e+003 1000 Soil 70.5 2.88e+003 1000 Sediment 20.2 1.3e+004 0 Persistence Time: 2.24e+003 hr
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