Try beta.chemspider
1-Benzyl-4-(4-morpholinylmethyl)-1,4-dihydro-5H-tetrazole-5-thione
c1ccc(cc1)Cn2c(=S)n(nn2)CN3CCOCC3
InChI=1S/C13H17N5OS/c20-13-17(10-12-4-2-1-3-5-12)14-15-18(13)11-16-6-8-19-9-7-16/h1-5H,6-11H2
HAWOHTQTXDRJIQ-UHFFFAOYSA-N
CSID:493693, http://www.chemspider.com/Chemical-Structure.493693.html (accessed 13:19, Jun 14, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.95 (Adapted Stein & Brown method) Melting Pt (deg C): 190.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.17E-009 (Modified Grain method) Subcooled liquid VP: 4.4E-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): 103.7 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5768.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.020E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -8.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.002 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1843 Biowin2 (Non-Linear Model) : 0.0068 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3138 (weeks-months) Biowin4 (Primary Survey Model) : 3.1345 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1243 Biowin6 (MITI Non-Linear Model): 0.0068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2164 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): 5.87E-005 Pa (4.4E-007 mm Hg) Log Koa (Koawin est ): 12.002 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0511 Octanol/air (Koa) model: 0.247 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.649 Mackay model : 0.804 Octanol/air (Koa) model: 0.952 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.1319 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.546 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.726 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 68.41 Log Koc: 1.835 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 = 2.124 (BCF = 132.9) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 1.14E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.767E+006 hours (3.653E+005 days) Half-Life from Model Lake : 9.564E+007 hours (3.985E+006 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 0.0028 1.09 1000 Water 11.7 900 1000 Soil 87 1.8e+003 1000 Sediment 1.27 8.1e+003 0 Persistence Time: 1.78e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight