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6-{[3-(Dimethylamino)propyl]amino}-3,3-dimethyl-8-phenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CC1(Cc2c(c(nc(c2C#N)NCCCN(C)C)c3ccccc3)CO1)C
InChI=1S/C22H28N4O/c1-22(2)13-17-18(14-23)21(24-11-8-12-26(3)4)25-20(19(17)15-27-22)16-9-6-5-7-10-16/h5-7,9-10H,8,11-13,15H2,1-4H3,(H,24,25)
ODARKJMXFBSZFF-UHFFFAOYSA-N
CSID:1461173, http://www.chemspider.com/Chemical-Structure.1461173.html (accessed 15:34, Jul 6, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.61 (Adapted Stein & Brown method) Melting Pt (deg C): 211.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.29E-010 (Modified Grain method) Subcooled liquid VP: 3.16E-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): 7.048 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 742.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.93E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.239E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -14.794 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.004 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0611 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4338 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6147 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4279 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0954 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): 4.21E-006 Pa (3.16E-008 mm Hg) Log Koa (Koawin est ): 19.004 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.712 Octanol/air (Koa) model: 2.48E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.2418 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.154 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.688E+004 Log Koc: 4.227 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 = 2.545 (BCF = 350.8) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 3.93E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.844E+013 hours (1.185E+012 days) Half-Life from Model Lake : 3.103E+014 hours (1.293E+013 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 2.6e-009 2.31 1000 Water 3.85 4.32e+003 1000 Soil 93.3 8.64e+003 1000 Sediment 2.85 3.89e+004 0 Persistence Time: 8.29e+003 hr
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