Try beta.chemspider
- Double-bond stereo
N'-(3-Cyano-5,5,7,7-tetramethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-N,N-dimethylimidoformamide
N#Cc1c2c(sc1\N=C\N(C)C)C(NC(C2)(C)C)(C)C
InChI=1S/C15H22N4S/c1-14(2)7-10-11(8-16)13(17-9-19(5)6)20-12(10)15(3,4)18-14/h9,18H,7H2,1-6H3/b17-9+
SYKJYPYTDCYZGE-RQZCQDPDSA-N
CSID:7841978, http://www.chemspider.com/Chemical-Structure.7841978.html (accessed 22:34, Jul 1, 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) = 1.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.29 (Adapted Stein & Brown method) Melting Pt (deg C): 169.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-007 (Modified Grain method) Subcooled liquid VP: 5.52E-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): 598.1 log Kow used: 1.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.734e+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 : 1.67E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.144E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.29 (KowWin est) Log Kaw used: -8.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.456 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7023 Biowin2 (Non-Linear Model) : 0.7671 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0752 (months ) Biowin4 (Primary Survey Model) : 3.0999 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0598 Biowin6 (MITI Non-Linear Model): 0.0077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4184 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): 0.000736 Pa (5.52E-006 mm Hg) Log Koa (Koawin est ): 9.456 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00408 Octanol/air (Koa) model: 0.000701 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.128 Mackay model : 0.246 Octanol/air (Koa) model: 0.0531 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 255.5655 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.502 Hrs 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): 0.187 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9414 Log Koc: 3.974 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 = 0.294 (BCF = 1.97) log Kow used: 1.29 (estimated) Volatilization from Water: Henry LC: 1.67E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.975E+006 hours (2.489E+005 days) Half-Life from Model Lake : 6.518E+007 hours (2.716E+006 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.00189 0.964 1000 Water 39.1 1.44e+003 1000 Soil 60.8 2.88e+003 1000 Sediment 0.0909 1.3e+004 0 Persistence Time: 1.35e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight