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- 1 of 1 defined stereocentres
2-{[(1S)-1-Cyano-1-cyclopropylethyl]amino}-N-[4-(dimethylamino)benzyl]-N-ethyl-2-oxoethanaminium
O=C(N[C@@](C#N)(C)C1CC1)C[NH+](Cc2ccc(N(C)C)cc2)CC
InChI=1S/C19H28N4O/c1-5-23(12-15-6-10-17(11-7-15)22(3)4)13-18(24)21-19(2,14-20)16-8-9-16/h6-7,10-11,16H,5,8-9,12-13H2,1-4H3,(H,21,24)/p+1/t19-/m1/s1
HYIOOABIVONXRI-LJQANCHMSA-O
CSID:6756835, http://www.chemspider.com/Chemical-Structure.6756835.html (accessed 16:36, Aug 5, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.07 (Adapted Stein & Brown method) Melting Pt (deg C): 209.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.54E-010 (Modified Grain method) Subcooled liquid VP: 4.11E-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): 23.29 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13900 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.35E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.425E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -14.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.697 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5139 Biowin2 (Non-Linear Model) : 0.3801 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6150 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7846 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0392 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0717 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): 5.48E-006 Pa (4.11E-008 mm Hg) Log Koa (Koawin est ): 16.697 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.547 Octanol/air (Koa) model: 1.22E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.952 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 292.8799 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.294 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4127 Log Koc: 3.616 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 = 1.364 (BCF = 23.12) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 2.35E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.515E+012 hours (1.881E+011 days) Half-Life from Model Lake : 4.926E+013 hours (2.052E+012 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 1.83e-008 0.876 1000 Water 9.73 4.32e+003 1000 Soil 90.1 8.64e+003 1000 Sediment 0.128 3.89e+004 0 Persistence Time: 5.4e+003 hr
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