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1-{2-[(2,3-Dimethylphenyl)amino]-2-oxoethyl}-4-[(4-methoxyphenyl)carbamothioyl]piperazin-1-ium
S=C(Nc1ccc(OC)cc1)N3CC[NH+](CC(=O)Nc2cccc(c2C)C)CC3
InChI=1S/C22H28N4O2S/c1-16-5-4-6-20(17(16)2)24-21(27)15-25-11-13-26(14-12-25)22(29)23-18-7-9-19(28-3)10-8-18/h4-10H,11-15H2,1-3H3,(H,23,29)(H,24,27)/p+1
QGQWWTYZCLRMRM-UHFFFAOYSA-O
CSID:7503831, http://www.chemspider.com/Chemical-Structure.7503831.html (accessed 14:46, Jul 8, 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) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.59 (Adapted Stein & Brown method) Melting Pt (deg C): 255.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.75E-013 (Modified Grain method) Subcooled liquid VP: 1.22E-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): 19.02 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24501 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.070E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -15.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.711 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0074 Biowin2 (Non-Linear Model) : 0.9762 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7164 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3154 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1176 Biowin6 (MITI Non-Linear Model): 0.0137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1417 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): 1.63E-008 Pa (1.22E-010 mm Hg) Log Koa (Koawin est ): 17.711 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 184 Octanol/air (Koa) model: 1.26E+005 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 = 258.9874 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.735 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 : 1.236E+004 Log Koc: 4.092 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 = 1.220 (BCF = 16.58) log Kow used: 2.49 (estimated) Volatilization from Water: Henry LC: 1.47E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.09E+013 hours (3.371E+012 days) Half-Life from Model Lake : 8.825E+014 hours (3.677E+013 days) Removal In Wastewater Treatment: Total removal: 3.07 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.97 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 5.43e-007 0.991 1000 Water 12.4 4.32e+003 1000 Soil 87.5 8.64e+003 1000 Sediment 0.11 3.89e+004 0 Persistence Time: 4.67e+003 hr
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