Try beta.chemspider
6-[4-(2-Furoyl)-1-piperazinyl]-8-(2-furyl)-3,3-dimethyl-3,4-dihydro-1H-thiopyrano[3,4-c]pyridine-5-carbonitrile
CC1(Cc2c(c(nc(c2C#N)N3CCN(CC3)C(=O)c4ccco4)c5ccco5)CS1)C
InChI=1S/C24H24N4O3S/c1-24(2)13-16-17(14-25)22(26-21(18(16)15-32-24)19-5-3-11-30-19)27-7-9-28(10-8-27)23(29)20-6-4-12-31-20/h3-6,11-12H,7-10,13,15H2,1-2H3
LLHVRXFKIUMHND-UHFFFAOYSA-N
CSID:572566, http://www.chemspider.com/Chemical-Structure.572566.html (accessed 10:01, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.50 (Adapted Stein & Brown method) Melting Pt (deg C): 260.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-013 (Modified Grain method) Subcooled liquid VP: 6.35E-011 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): 0.6422 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.036 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.09E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.553E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -17.538 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5621 Biowin2 (Non-Linear Model) : 0.2626 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3154 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8121 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4571 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8407 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): 8.47E-009 Pa (6.35E-011 mm Hg) Log Koa (Koawin est ): 21.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 354 Octanol/air (Koa) model: 3.7E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.8402 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.751 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.472E+005 Log Koc: 5.650 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 = 2.104 (BCF = 127) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 7.09E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.749E+016 hours (7.287E+014 days) Half-Life from Model Lake : 1.908E+017 hours (7.95E+015 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 3.11e-009 1.5 1000 Water 4.53 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.728 3.89e+004 0 Persistence Time: 7.76e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight