Try beta.chemspider
6,7,9,10,17,18,20,21-Octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-amine
c1ccc2c(c1)OCCOCCOc3ccc(cc3OCCOCCO2)N
InChI=1S/C20H25NO6/c21-16-5-6-19-20(15-16)27-14-10-23-8-12-25-18-4-2-1-3-17(18)24-11-7-22-9-13-26-19/h1-6,15H,7-14,21H2
FFYZYAKXQMHVQE-UHFFFAOYSA-N
CSID:2006946, http://www.chemspider.com/Chemical-Structure.2006946.html (accessed 16:38, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.50 (Adapted Stein & Brown method) Melting Pt (deg C): 217.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-010 (Modified Grain method) Subcooled liquid VP: 1.4E-008 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): 3.065 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 552.34 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-016 atm-m3/mole Group Method: 1.04E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.966E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -14.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.396 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1680 Biowin2 (Non-Linear Model) : 0.1096 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9848 (months ) Biowin4 (Primary Survey Model) : 3.4867 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4368 Biowin6 (MITI Non-Linear Model): 0.1507 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8723 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): 1.87E-006 Pa (1.4E-008 mm Hg) Log Koa (Koawin est ): 16.396 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61 Octanol/air (Koa) model: 6.11E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 256.0624 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.501 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1311 Log Koc: 3.118 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 = 1.140 (BCF = 13.81) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 1.04E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.091E+011 hours (4.545E+009 days) Half-Life from Model Lake : 1.19E+012 hours (4.958E+010 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 5.75e-006 1 1000 Water 16.1 1.44e+003 1000 Soil 83.8 2.88e+003 1000 Sediment 0.113 1.3e+004 0 Persistence Time: 2.27e+003 hr
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