Try beta.chemspider
- Double-bond stereo
4-[(E)-(4-Isopropylbenzylidene)amino]-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CC(C)c1ccc(cc1)/C=N/n2c(n[nH]c2=S)c3ccccc3
InChI=1S/C18H18N4S/c1-13(2)15-10-8-14(9-11-15)12-19-22-17(20-21-18(22)23)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,21,23)/b19-12+
BHSPDYJZXWFFIB-XDHOZWIPSA-N
CSID:5257821, http://www.chemspider.com/Chemical-Structure.5257821.html (accessed 15:45, May 9, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.25 (Adapted Stein & Brown method) Melting Pt (deg C): 225.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.97E-011 (Modified Grain method) Subcooled liquid VP: 5.58E-009 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): 0.1099 log Kow used: 5.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016803 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.533E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.76 (KowWin est) Log Kaw used: -6.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7768 Biowin2 (Non-Linear Model) : 0.6913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4338 (weeks-months) Biowin4 (Primary Survey Model) : 3.3189 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1918 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0120 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): 7.44E-007 Pa (5.58E-009 mm Hg) Log Koa (Koawin est ): 12.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.03 Octanol/air (Koa) model: 0.332 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.964 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.0770 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.665 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.121E+005 Log Koc: 5.327 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 = 3.733 (BCF = 5403) log Kow used: 5.76 (estimated) Volatilization from Water: Henry LC: 1.04E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.011E+005 hours (4212 days) Half-Life from Model Lake : 1.103E+006 hours (4.596E+004 days) Removal In Wastewater Treatment: Total removal: 90.80 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.04 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 0.0585 3.33 1000 Water 5.18 900 1000 Soil 42 1.8e+003 1000 Sediment 52.8 8.1e+003 0 Persistence Time: 2.29e+003 hr
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