Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
1-Methyl-4-({(6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl}carbonyl)piperazin-1-ium
Cc1ccc(cc1)C(=O)Nc2c(c3c(s2)C[C@@H](CC3)C)C(=O)N4CC[NH+](CC4)C
InChI=1S/C23H29N3O2S/c1-15-4-7-17(8-5-15)21(27)24-22-20(18-9-6-16(2)14-19(18)29-22)23(28)26-12-10-25(3)11-13-26/h4-5,7-8,16H,6,9-14H2,1-3H3,(H,24,27)/p+1/t16-/m1/s1
SOKJWCIEGGIQFV-MRXNPFEDSA-O
CSID:1624031, http://www.chemspider.com/Chemical-Structure.1624031.html (accessed 02:10, May 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.23 (Adapted Stein & Brown method) Melting Pt (deg C): 260.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-013 (Modified Grain method) Subcooled liquid VP: 6.08E-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): 1.567 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4905 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 : 8.39E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.529E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -13.465 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.235 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9307 Biowin2 (Non-Linear Model) : 0.8865 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7019 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1712 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2690 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0914 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): 8.11E-009 Pa (6.08E-011 mm Hg) Log Koa (Koawin est ): 17.235 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 370 Octanol/air (Koa) model: 4.22E+004 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 = 292.1185 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.363 Min 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 : 1.683E+004 Log Koc: 4.226 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 = 2.203 (BCF = 159.4) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 8.39E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.416E+012 hours (5.899E+010 days) Half-Life from Model Lake : 1.544E+013 hours (6.435E+011 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 3.77e-005 0.879 1000 Water 4.33 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.998 3.89e+004 0 Persistence Time: 7.88e+003 hr
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