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N-{3-[(1-Phenyl-1H-tetrazol-5-yl)oxy]benzyl}cyclopentanamine
c1ccc(cc1)n2c(nnn2)Oc3cccc(c3)CNC4CCCC4
InChI=1S/C19H21N5O/c1-2-10-17(11-3-1)24-19(21-22-23-24)25-18-12-6-7-15(13-18)14-20-16-8-4-5-9-16/h1-3,6-7,10-13,16,20H,4-5,8-9,14H2
HJIPEZOZSXWMRH-UHFFFAOYSA-N
CSID:11867135, http://www.chemspider.com/Chemical-Structure.11867135.html (accessed 23:31, Jun 15, 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) = 3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.32 (Adapted Stein & Brown method) Melting Pt (deg C): 201.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-009 (Modified Grain method) Subcooled liquid VP: 1.08E-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): 70.51 log Kow used: 3.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 579.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.263E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (KowWin est) Log Kaw used: -12.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.728 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0017 Biowin2 (Non-Linear Model) : 0.9678 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4463 (weeks-months) Biowin4 (Primary Survey Model) : 3.4891 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0524 Biowin6 (MITI Non-Linear Model): 0.0128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1028 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): 1.44E-005 Pa (1.08E-007 mm Hg) Log Koa (Koawin est ): 15.728 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.208 Octanol/air (Koa) model: 1.31E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.883 Mackay model : 0.943 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.6390 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.181 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.148E+005 Log Koc: 5.618 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 = 2.041 (BCF = 109.8) log Kow used: 3.56 (estimated) Volatilization from Water: Henry LC: 1.66E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.459E+010 hours (2.691E+009 days) Half-Life from Model Lake : 7.047E+011 hours (2.936E+010 days) Removal In Wastewater Treatment: Total removal: 14.47 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.27 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 1.46e-006 2.36 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.962 8.1e+003 0 Persistence Time: 1.85e+003 hr
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