Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
N-[(1S)-1-(3-Bromo-4-methoxyphenyl)ethyl]-2-oxo-2-(2-propyn-1-ylamino)ethanaminium
Brc1cc(ccc1OC)[C@@H]([NH2+]CC(=O)NCC#C)C
InChI=1S/C14H17BrN2O2/c1-4-7-16-14(18)9-17-10(2)11-5-6-13(19-3)12(15)8-11/h1,5-6,8,10,17H,7,9H2,2-3H3,(H,16,18)/p+1/t10-/m0/s1
IGQPFHNQXRZLQA-JTQLQIEISA-O
CSID:7292519, http://www.chemspider.com/Chemical-Structure.7292519.html (accessed 02:21, Jul 4, 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) = 2.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.08 (Adapted Stein & Brown method) Melting Pt (deg C): 183.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-008 (Modified Grain method) Subcooled liquid VP: 1.03E-006 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): 169 log Kow used: 2.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9629.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.10E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.824E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.01 (KowWin est) Log Kaw used: -11.603 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.613 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9783 Biowin2 (Non-Linear Model) : 0.9406 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2566 (weeks-months) Biowin4 (Primary Survey Model) : 3.5509 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3811 Biowin6 (MITI Non-Linear Model): 0.1283 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2631 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): 0.000137 Pa (1.03E-006 mm Hg) Log Koa (Koawin est ): 13.613 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0218 Octanol/air (Koa) model: 10.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.441 Mackay model : 0.636 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.2998 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.143 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4207 Log Koc: 3.624 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 = 0.844 (BCF = 6.987) log Kow used: 2.01 (estimated) Volatilization from Water: Henry LC: 6.1E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.731E+010 hours (7.212E+008 days) Half-Life from Model Lake : 1.888E+011 hours (7.868E+009 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 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 1.21e-006 2.29 1000 Water 22.9 900 1000 Soil 77.1 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 1.43e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight