Try beta.chemspider
N-Hydroxy-1,8-dimethoxy-N-(2-methyl-2-propanyl)pentacyclo[6.6.6.0~2,7~.0~9,14~.0~15,20~]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-amine
CC(C)(C)N(c1ccc2c(c1)C3(c4ccccc4C2(c5c3cccc5)OC)OC)O
InChI=1S/C26H27NO3/c1-24(2,3)27(28)17-14-15-22-23(16-17)26(30-5)20-12-8-6-10-18(20)25(22,29-4)19-11-7-9-13-21(19)26/h6-16,28H,1-5H3
LYWBZYMCOFOXMD-UHFFFAOYSA-N
CSID:115457, http://www.chemspider.com/Chemical-Structure.115457.html (accessed 21:37, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.73 (Adapted Stein & Brown method) Melting Pt (deg C): 235.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.18E-014 (Modified Grain method) Subcooled liquid VP: 5.9E-012 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): 0.007713 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16203 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.178E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -11.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.212 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6901 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6582 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7887 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1841 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1287 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): 7.87E-010 Pa (5.9E-012 mm Hg) Log Koa (Koawin est ): 17.212 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.81E+003 Octanol/air (Koa) model: 4E+004 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 = 45.2851 E-12 cm3/molecule-sec Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.834 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 6.413E+004 Log Koc: 4.807 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 = 3.339 (BCF = 2182) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 2.67E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.394E+010 hours (1.831E+009 days) Half-Life from Model Lake : 4.793E+011 hours (1.997E+010 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 0.00653 5.67 1000 Water 2.64 4.32e+003 1000 Soil 75.4 8.64e+003 1000 Sediment 22 3.89e+004 0 Persistence Time: 9.26e+003 hr
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