Try beta.chemspider
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1-{2-[(3-Cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl}-4-ethylpiperazinediium
CC[NH+]1CC[NH+](CC1)CC(=O)Nc2c(c3c(s2)CCCCC3)C#N
InChI=1S/C18H26N4OS/c1-2-21-8-10-22(11-9-21)13-17(23)20-18-15(12-19)14-6-4-3-5-7-16(14)24-18/h2-11,13H2,1H3,(H,20,23)/p+2
HOKDXDLSPXLYQB-UHFFFAOYSA-P
CSID:4194635, http://www.chemspider.com/Chemical-Structure.4194635.html (accessed 11:50, Aug 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.20 (Adapted Stein & Brown method) Melting Pt (deg C): 226.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-011 (Modified Grain method) Subcooled liquid VP: 4.97E-009 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): 7.145 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4144.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.201E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -14.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.348 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7986 Biowin2 (Non-Linear Model) : 0.8940 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6376 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7750 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1641 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9928 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): 6.63E-007 Pa (4.97E-009 mm Hg) Log Koa (Koawin est ): 17.348 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.53 Octanol/air (Koa) model: 5.47E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.0804 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.560 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6202 Log Koc: 3.793 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 = 1.729 (BCF = 53.6) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 1.55E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.031E+012 hours (2.93E+011 days) Half-Life from Model Lake : 7.67E+013 hours (3.196E+012 days) Removal In Wastewater Treatment: Total removal: 7.19 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 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 8.21e-008 1.12 1000 Water 6 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 0.25 3.89e+004 0 Persistence Time: 6.9e+003 hr
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