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9,10-Dihydro-8H-cyclopenta[5',6']pyrido[3',2':4,5]thieno[3,2-c]isoquinolin-5-amine
c1ccc2c(c1)c3c(c4cc5c(nc4s3)CCC5)nc2N
InChI=1S/C17H13N3S/c18-16-11-6-2-1-5-10(11)15-14(20-16)12-8-9-4-3-7-13(9)19-17(12)21-15/h1-2,5-6,8H,3-4,7H2,(H2,18,20)
QGDYWWHDSZDGBA-UHFFFAOYSA-N
CSID:692907, http://www.chemspider.com/Chemical-Structure.692907.html (accessed 07:16, Jun 17, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.50 (Adapted Stein & Brown method) Melting Pt (deg C): 211.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-010 (Modified Grain method) Subcooled liquid VP: 3E-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): 0.1576 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.835 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.517E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -13.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.807 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1729 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4713 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4797 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3630 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2825 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): 4E-006 Pa (3E-008 mm Hg) Log Koa (Koawin est ): 17.807 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.75 Octanol/air (Koa) model: 1.57E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.0923 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.233 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.274E+006 Log Koc: 6.105 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 = 2.755 (BCF = 568.6) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 1.18E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.469E+011 hours (3.529E+010 days) Half-Life from Model Lake : 9.239E+012 hours (3.85E+011 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 7.94e-008 2.47 1000 Water 3.59 4.32e+003 1000 Soil 91.1 8.64e+003 1000 Sediment 5.33 3.89e+004 0 Persistence Time: 8.57e+003 hr
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