Try beta.chemspider
- Double-bond stereo
5,5,7,7-Tetramethyl-2-[(E)-(4-morpholinylmethylene)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile
N#Cc2c3c(sc2\N=C\N1CCOCC1)C(NC(C3)(C)C)(C)C
InChI=1S/C17H24N4OS/c1-16(2)9-12-13(10-18)15(23-14(12)17(3,4)20-16)19-11-21-5-7-22-8-6-21/h11,20H,5-9H2,1-4H3/b19-11+
DDUSAGRCHSZJGP-YBFXNURJSA-N
CSID:7843486, http://www.chemspider.com/Chemical-Structure.7843486.html (accessed 15:28, 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) = 0.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.05 (Adapted Stein & Brown method) Melting Pt (deg C): 192.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.14E-009 (Modified Grain method) Subcooled liquid VP: 3.48E-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): 724.1 log Kow used: 0.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7901e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.709E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.90 (KowWin est) Log Kaw used: -10.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.228 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3349 Biowin2 (Non-Linear Model) : 0.0555 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9736 (months ) Biowin4 (Primary Survey Model) : 3.0295 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0143 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9965 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): 4.64E-005 Pa (3.48E-007 mm Hg) Log Koa (Koawin est ): 11.228 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0647 Octanol/air (Koa) model: 0.0415 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.7 Mackay model : 0.838 Octanol/air (Koa) model: 0.768 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 327.8549 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.489 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.146250 E-17 cm3/molecule-sec Half-Life = 1.000 Days (at 7E11 mol/cm3) Half-Life = 23.995 Hrs Fraction sorbed to airborne particulates (phi): 0.769 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3918 Log Koc: 3.593 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 = 0.500 (BCF = 3.162) log Kow used: 0.90 (estimated) Volatilization from Water: Henry LC: 1.15E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.283E+008 hours (3.868E+007 days) Half-Life from Model Lake : 1.013E+010 hours (4.22E+008 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 5.28e-005 0.758 1000 Water 44.4 1.44e+003 1000 Soil 55.5 2.88e+003 1000 Sediment 0.0931 1.3e+004 0 Persistence Time: 1.26e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight