Try beta.chemspider
4-(3-Ethoxypropyl)-5-{4-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-2,4-dihydro-3H-1,2,4-triazole-3-thione
CCOCCCn1c(n[nH]c1=S)c2ccc(cc2)Cn3cc(cn3)[N+](=O)[O-]
InChI=1S/C17H20N6O3S/c1-2-26-9-3-8-22-16(19-20-17(22)27)14-6-4-13(5-7-14)11-21-12-15(10-18-21)23(24)25/h4-7,10,12H,2-3,8-9,11H2,1H3,(H,20,27)
FUVSZZDVVDIRRJ-UHFFFAOYSA-N
CSID:4052574, http://www.chemspider.com/Chemical-Structure.4052574.html (accessed 23:47, Jun 5, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.53 (Adapted Stein & Brown method) Melting Pt (deg C): 261.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-013 (Modified Grain method) Subcooled liquid VP: 5.62E-011 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): 1.315 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3905 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.96E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.636E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -12.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.116 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1204 Biowin2 (Non-Linear Model) : 0.0032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1083 (months ) Biowin4 (Primary Survey Model) : 3.3746 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3113 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7586 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): 7.49E-009 Pa (5.62E-011 mm Hg) Log Koa (Koawin est ): 16.116 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 400 Octanol/air (Koa) model: 3.21E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.1318 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.763 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2336 Log Koc: 3.368 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 = 2.049 (BCF = 111.9) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 6.96E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.658E+011 hours (6.908E+009 days) Half-Life from Model Lake : 1.809E+012 hours (7.536E+010 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 0.000929 1.53 1000 Water 9.19 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.944 1.3e+004 0 Persistence Time: 2.8e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight