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2-{1-[3-(5H-Dibenzo[b,f]azepin-5-yl)propyl]-1H-1,2-diazepin-4-yl}ethanol
c1ccc2c(c1)C=Cc3ccccc3N2CCCN4C=CC=C(C=N4)CCO
InChI=1S/C24H25N3O/c28-18-14-20-7-5-15-26(25-19-20)16-6-17-27-23-10-3-1-8-21(23)12-13-22-9-2-4-11-24(22)27/h1-5,7-13,15,19,28H,6,14,16-18H2
ZINSSHRARDCSFF-UHFFFAOYSA-N
CSID:16736632, http://www.chemspider.com/Chemical-Structure.16736632.html (accessed 02:00, Apr 25, 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.53 (Adapted Stein & Brown method) Melting Pt (deg C): 221.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.71E-013 (Modified Grain method) Subcooled liquid VP: 4.71E-011 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): 0.01374 log Kow used: 5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6479 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.320E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: -11.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.238 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5242 Biowin2 (Non-Linear Model) : 0.0332 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2834 (weeks-months) Biowin4 (Primary Survey Model) : 3.1532 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0395 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0677 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): 6.28E-009 Pa (4.71E-011 mm Hg) Log Koa (Koawin est ): 16.238 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 478 Octanol/air (Koa) model: 4.25E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 400.4308 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.232 Min Ozone Reaction: OVERALL Ozone Rate Constant = 59.422501 E-17 cm3/molecule-sec Half-Life = 0.019 Days (at 7E11 mol/cm3) Half-Life = 27.771 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.077E+005 Log Koc: 5.318 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 = 2.629 (BCF = 425.9) log Kow used: 5.17 (estimated) Volatilization from Water: Henry LC: 2.09E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.399E+009 hours (2.25E+008 days) Half-Life from Model Lake : 5.89E+010 hours (2.454E+009 days) Removal In Wastewater Treatment: Total removal: 82.41 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.70 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 0.00657 0.269 1000 Water 9.59 900 1000 Soil 58.9 1.8e+003 1000 Sediment 31.5 8.1e+003 0 Persistence Time: 1.67e+003 hr
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