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1-{2-Hydroxy-3-propyl-4-[4-(1H-tetrazol-5-yl)butoxy]phenyl}ethanone
CCCc1c(ccc(c1O)C(=O)C)OCCCCc2[nH]nnn2
InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)
MWYHLEQJTQJHSS-UHFFFAOYSA-N
CSID:3831, http://www.chemspider.com/Chemical-Structure.3831.html (accessed 18:02, May 21, 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) = 3.19 Log Kow (Exper. database match) = 3.82 Exper. Ref: Pomona (1987) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.83 (Adapted Stein & Brown method) Melting Pt (deg C): 210.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.95E-011 (Modified Grain method) Subcooled liquid VP: 4.64E-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): 19.9 log Kow used: 3.82 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.042E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (exp database) Log Kaw used: -9.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.707 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9599 Biowin2 (Non-Linear Model) : 0.9126 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3217 (weeks-months) Biowin4 (Primary Survey Model) : 3.3459 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2457 Biowin6 (MITI Non-Linear Model): 0.0934 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2133 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): 6.19E-007 Pa (4.64E-009 mm Hg) Log Koa (Koawin est ): 13.707 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.85 Octanol/air (Koa) model: 12.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.2975 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.593 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.474E+004 Log Koc: 4.651 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 = 1.401 (BCF = 25.2) log Kow used: 3.82 (expkow database) Volatilization from Water: Henry LC: 3.17E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.296E+008 hours (1.373E+007 days) Half-Life from Model Lake : 3.595E+009 hours (1.498E+008 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 0.00546 1.19 1000 Water 11.8 900 1000 Soil 86.3 1.8e+003 1000 Sediment 1.83 8.1e+003 0 Persistence Time: 1.74e+003 hr
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