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- Double-bond stereo
2-(4-Chlorophenyl)-5-[(1E,3E)-4-phenyl-1,3-butadien-1-yl]-2H-tetrazole
c1ccc(cc1)/C=C/C=C/c2nnn(n2)c3ccc(cc3)Cl
InChI=1S/C17H13ClN4/c18-15-10-12-16(13-11-15)22-20-17(19-21-22)9-5-4-8-14-6-2-1-3-7-14/h1-13H/b8-4+,9-5+
NQWRDROMEIVPGD-KBXRYBNXSA-N
CSID:4653472, http://www.chemspider.com/Chemical-Structure.4653472.html (accessed 08:25, May 4, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.11 (Adapted Stein & Brown method) Melting Pt (deg C): 185.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-008 (Modified Grain method) Subcooled liquid VP: 8.16E-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): 3.273 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.77E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.160E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -8.710 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.840 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5462 Biowin2 (Non-Linear Model) : 0.1691 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3322 (weeks-months) Biowin4 (Primary Survey Model) : 3.2418 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1016 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5010 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): 0.000109 Pa (8.16E-007 mm Hg) Log Koa (Koawin est ): 12.840 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0276 Octanol/air (Koa) model: 1.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.499 Mackay model : 0.688 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.9162 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.886 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 116.639999 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 14.148 Min Fraction sorbed to airborne particulates (phi): 0.594 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.35E+006 Log Koc: 6.371 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 = 2.476 (BCF = 299.5) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 4.77E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.157E+007 hours (8.987E+005 days) Half-Life from Model Lake : 2.353E+008 hours (9.804E+006 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 0.000736 0.208 1000 Water 11.2 900 1000 Soil 85.2 1.8e+003 1000 Sediment 3.59 8.1e+003 0 Persistence Time: 1.8e+003 hr
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