Try beta.chemspider
3-Amino-N-(4-bromophenyl)-4-(2-furyl)-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridine-2-carboxamide
c1cc(oc1)c2c3c(nc4c2c(c(s4)C(=O)Nc5ccc(cc5)Br)N)CCC3
InChI=1S/C21H16BrN3O2S/c22-11-6-8-12(9-7-11)24-20(26)19-18(23)17-16(15-5-2-10-27-15)13-3-1-4-14(13)25-21(17)28-19/h2,5-10H,1,3-4,23H2,(H,24,26)
VGIYWTOJJVJNFE-UHFFFAOYSA-N
CSID:1158434, http://www.chemspider.com/Chemical-Structure.1158434.html (accessed 04:53, Jul 4, 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) = 5.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.04 (Adapted Stein & Brown method) Melting Pt (deg C): 283.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.33E-015 (Modified Grain method) Subcooled liquid VP: 3.16E-012 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): 0.02549 log Kow used: 5.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.37555 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.52E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.016E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.55 (KowWin est) Log Kaw used: -16.574 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.124 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5066 Biowin2 (Non-Linear Model) : 0.0398 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7203 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9987 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5380 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0412 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-010 Pa (3.16E-012 mm Hg) Log Koa (Koawin est ): 22.124 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.12E+003 Octanol/air (Koa) model: 3.27E+009 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 = 276.2919 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.873 Min 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 : 7.678E+005 Log Koc: 5.885 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 = 3.573 (BCF = 3743) log Kow used: 5.55 (estimated) Volatilization from Water: Henry LC: 6.52E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.914E+015 hours (7.975E+013 days) Half-Life from Model Lake : 2.088E+016 hours (8.7E+014 days) Removal In Wastewater Treatment: Total removal: 88.88 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.13 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 4.53e-007 0.929 1000 Water 1.88 4.32e+003 1000 Soil 69.7 8.64e+003 1000 Sediment 28.4 3.89e+004 0 Persistence Time: 1.13e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight