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N-Hexyl-N-[2-(propylamino)ethyl]-6,6a,11,11a-tetrahydrothiochromeno[4,3-b]indole-6-carboxamide
O=C(N(CCCCCC)CCNCCC)C4Sc1ccccc1C3Nc2c(cccc2)C34
InChI=1S/C27H37N3OS/c1-3-5-6-11-18-30(19-17-28-16-4-2)27(31)26-24-20-12-7-9-14-22(20)29-25(24)21-13-8-10-15-23(21)32-26/h7-10,12-15,24-26,28-29H,3-6,11,16-19H2,1-2H3
PPCBDMNQKRDLKC-UHFFFAOYSA-N
CSID:8087317, http://www.chemspider.com/Chemical-Structure.8087317.html (accessed 10:17, May 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.95 (Adapted Stein & Brown method) Melting Pt (deg C): 251.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.56E-013 (Modified Grain method) Subcooled liquid VP: 1.93E-010 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): 0.0784 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.050629 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.37E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.973E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -15.861 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.861 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8258 Biowin2 (Non-Linear Model) : 0.7130 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2598 (weeks-months) Biowin4 (Primary Survey Model) : 3.5369 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1251 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8476 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): 2.57E-008 Pa (1.93E-010 mm Hg) Log Koa (Koawin est ): 20.861 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 117 Octanol/air (Koa) model: 1.78E+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 = 216.2383 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.594 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 6.078E+006 Log Koc: 6.784 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 = 2.148 (BCF = 140.8) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 3.37E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.692E+014 hours (1.538E+013 days) Half-Life from Model Lake : 4.028E+015 hours (1.678E+014 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 1.61e-007 1.19 1000 Water 8.14 900 1000 Soil 73.2 1.8e+003 1000 Sediment 18.6 8.1e+003 0 Persistence Time: 2.24e+003 hr
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