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6-{[3-(Dimethylamino)propyl]amino}-8-ethyl-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CCc1c2c(c(c(n1)NCCCN(C)C)C#N)CC(OC2)(C)C
InChI=1S/C18H28N4O/c1-6-16-15-12-23-18(2,3)10-13(15)14(11-19)17(21-16)20-8-7-9-22(4)5/h6-10,12H2,1-5H3,(H,20,21)
CERWUIMINUUMLS-UHFFFAOYSA-N
CSID:1461293, http://www.chemspider.com/Chemical-Structure.1461293.html (accessed 01:06, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.58 (Adapted Stein & Brown method) Melting Pt (deg C): 176.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.26E-008 (Modified Grain method) Subcooled liquid VP: 2.34E-006 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): 57.03 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14797 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.50E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.570E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -13.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.003 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1116 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4431 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6106 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3814 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0378 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): 0.000312 Pa (2.34E-006 mm Hg) Log Koa (Koawin est ): 17.003 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00962 Octanol/air (Koa) model: 2.47E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.258 Mackay model : 0.435 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.0822 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.135 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.346 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1398 Log Koc: 3.146 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 = 1.986 (BCF = 96.91) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 7.5E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.389E+012 hours (5.786E+010 days) Half-Life from Model Lake : 1.515E+013 hours (6.312E+011 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 1.97e-009 2.27 1000 Water 4.83 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.511 3.89e+004 0 Persistence Time: 7.56e+003 hr
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