Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(2S)-1-(4-Acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-1-oxo-2-propanaminium
O=C(c1c(c(C(=O)C)c(n1)C)C)[C@@H]([NH+](CC(=O)NC2CC2)C)C
InChI=1S/C17H25N3O3/c1-9-15(12(4)21)10(2)18-16(9)17(23)11(3)20(5)8-14(22)19-13-6-7-13/h11,13,18H,6-8H2,1-5H3,(H,19,22)/p+1/t11-/m0/s1
QUFRMDIFDXWSBC-NSHDSACASA-O
CSID:7203061, http://www.chemspider.com/Chemical-Structure.7203061.html (accessed 00:50, May 16, 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.05 (Adapted Stein & Brown method) Melting Pt (deg C): 211.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.42E-010 (Modified Grain method) Subcooled liquid VP: 3.26E-008 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): 616.8 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.49E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.330E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -15.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.382 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7234 Biowin2 (Non-Linear Model) : 0.3078 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9897 (months ) Biowin4 (Primary Survey Model) : 3.1228 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1740 Biowin6 (MITI Non-Linear Model): 0.0257 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9131 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): 4.35E-006 Pa (3.26E-008 mm Hg) Log Koa (Koawin est ): 17.382 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.69 Octanol/air (Koa) model: 5.92E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.961 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.2736 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 66.26 Log Koc: 1.821 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 = -0.472 (BCF = 0.3376) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 2.49E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.202E+014 hours (1.751E+013 days) Half-Life from Model Lake : 4.584E+015 hours (1.91E+014 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 9.23e-010 1.12 1000 Water 36.9 1.44e+003 1000 Soil 63 2.88e+003 1000 Sediment 0.0896 1.3e+004 0 Persistence Time: 1.43e+003 hr
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