Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(2S)-2-{[N-(4-Chlorobenzoyl)-beta-alanyl]amino}-N,N-dimethyl-2-phenylethanaminium
O=C(c1ccc(Cl)cc1)NCCC(=O)N[C@@H](c2ccccc2)C[NH+](C)C
InChI=1S/C20H24ClN3O2/c1-24(2)14-18(15-6-4-3-5-7-15)23-19(25)12-13-22-20(26)16-8-10-17(21)11-9-16/h3-11,18H,12-14H2,1-2H3,(H,22,26)(H,23,25)/p+1/t18-/m1/s1
CHIZCSTWHHBQEZ-GOSISDBHSA-O
CSID:7228461, http://www.chemspider.com/Chemical-Structure.7228461.html (accessed 05:20, Jun 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.93 (Adapted Stein & Brown method) Melting Pt (deg C): 249.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.46E-013 (Modified Grain method) Subcooled liquid VP: 2.61E-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): 65.65 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1282 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.089E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -14.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.401 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7303 Biowin2 (Non-Linear Model) : 0.6554 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8251 (months ) Biowin4 (Primary Survey Model) : 3.2707 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0123 Biowin6 (MITI Non-Linear Model): 0.0075 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4656 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): 3.48E-008 Pa (2.61E-010 mm Hg) Log Koa (Koawin est ): 16.401 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 86.2 Octanol/air (Koa) model: 6.18E+003 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 = 121.6696 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.055 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 : 4.096E+004 Log Koc: 4.612 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 = 0.950 (BCF = 8.905) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 1.34E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.449E+012 hours (3.52E+011 days) Half-Life from Model Lake : 9.217E+013 hours (3.84E+012 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 5.16e-006 2.11 1000 Water 20.3 1.44e+003 1000 Soil 79.6 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 2.03e+003 hr
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