5-(Heptylsulfanyl)-1H-1,2,4-triazole
S(c1ncnn1)CCCCCCC CopyCopied
InChI=1S/C9H17N3S/c1-2-3-4-5-6-7-13-9-10-8-11-12-9/h8H,2-7H2,1H3,(H,10,11,12) CopyCopied
HYYBYDAYENEBIE-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
277-966-7 [EINECS]
3-(heptylthio)-4H-1,2,4-triazole
3-(heptylthio)-1H-1,2,4-triazole
74682-50-1 [RN]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 346.74 (Adapted Stein & Brown method) Melting Pt (deg C): 115.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-005 (Modified Grain method) Subcooled liquid VP: 0.000158 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): 63.53 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 192.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.256E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -5.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.331 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7611 Biowin2 (Non-Linear Model) : 0.8831 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0570 (weeks ) Biowin4 (Primary Survey Model) : 3.8292 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4243 Biowin6 (MITI Non-Linear Model): 0.3748 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4993 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): 0.0211 Pa (0.000158 mm Hg) Log Koa (Koawin est ): 8.331 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000142 Octanol/air (Koa) model: 5.26E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00512 Mackay model : 0.0113 Octanol/air (Koa) model: 0.00419 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.5738 E-12 cm3/molecule-sec Half-Life = 0.645 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.744 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00819 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.105E+004 Log Koc: 4.043 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 = 1.862 (BCF = 72.78) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 2.44E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3389 hours (141.2 days) Half-Life from Model Lake : 3.709E+004 hours (1545 days) Removal In Wastewater Treatment: Total removal: 9.72 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.974 15.5 1000 Water 22.7 360 1000 Soil 75.6 720 1000 Sediment 0.716 3.24e+003 0 Persistence Time: 519 hr
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