Try beta.chemspider
8-Isobutyl-3,3-dimethyl-6-[(2-phenylethyl)amino]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CC(C)Cc1c2c(c(c(n1)NCCc3ccccc3)C#N)CC(OC2)(C)C
InChI=1S/C23H29N3O/c1-16(2)12-21-20-15-27-23(3,4)13-18(20)19(14-24)22(26-21)25-11-10-17-8-6-5-7-9-17/h5-9,16H,10-13,15H2,1-4H3,(H,25,26)
UKYGSELXYDPCTG-UHFFFAOYSA-N
CSID:1471252, http://www.chemspider.com/Chemical-Structure.1471252.html (accessed 13:32, Apr 26, 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) = 6.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.85 (Adapted Stein & Brown method) Melting Pt (deg C): 201.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-009 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 0.00939 log Kow used: 6.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3799 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.284E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.41 (KowWin est) Log Kaw used: -11.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.589 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2540 Biowin2 (Non-Linear Model) : 0.0644 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5410 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7671 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6010 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4820 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): 1.4E-005 Pa (1.05E-007 mm Hg) Log Koa (Koawin est ): 17.589 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.214 Octanol/air (Koa) model: 9.53E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.886 Mackay model : 0.945 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.2177 E-12 cm3/molecule-sec Half-Life = 0.260 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.114 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.899E+004 Log Koc: 4.591 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 = 4.234 (BCF = 1.715e+004) log Kow used: 6.41 (estimated) Volatilization from Water: Henry LC: 1.62E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.891E+009 hours (2.871E+008 days) Half-Life from Model Lake : 7.517E+010 hours (3.132E+009 days) Removal In Wastewater Treatment: Total removal: 93.30 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.52 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 1.92e-006 6.23 1000 Water 0.853 4.32e+003 1000 Soil 56.1 8.64e+003 1000 Sediment 43 3.89e+004 0 Persistence Time: 1.4e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight