Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(2S,3R)-N,N,N,2-Tetramethyl-3-{[(3-methyl-1-benzofuran-2-yl)carbonyl]oxy}-1-butanaminium
O=C(O[C@H](C)[C@@H](C)C[N+](C)(C)C)c2oc1ccccc1c2C
InChI=1S/C18H26NO3/c1-12(11-19(4,5)6)14(3)21-18(20)17-13(2)15-9-7-8-10-16(15)22-17/h7-10,12,14H,11H2,1-6H3/q+1/t12-,14+/m0/s1
VTBOGIBYHAFOLN-GXTWGEPZSA-N
CSID:5773454, http://www.chemspider.com/Chemical-Structure.5773454.html (accessed 03:45, Jun 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) = -0.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.21 (Adapted Stein & Brown method) Melting Pt (deg C): 224.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.28E-011 (Modified Grain method) Subcooled liquid VP: 5.93E-009 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): 3.238e+004 log Kow used: -0.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.59576 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.57E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.294E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.52 (KowWin est) Log Kaw used: -13.571 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.051 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8315 Biowin2 (Non-Linear Model) : 0.9659 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5918 (weeks-months) Biowin4 (Primary Survey Model) : 3.5690 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1654 Biowin6 (MITI Non-Linear Model): 0.0797 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8868 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): 7.91E-007 Pa (5.93E-009 mm Hg) Log Koa (Koawin est ): 13.051 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.79 Octanol/air (Koa) model: 2.76 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.0637 E-12 cm3/molecule-sec Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.035 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.716E+004 Log Koc: 4.235 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.766E-004 L/mol-sec Kb Half-Life at pH 8: 25.055 years Kb Half-Life at pH 7: 250.549 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.52 (estimated) Volatilization from Water: Henry LC: 6.57E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.555E+012 hours (6.478E+010 days) Half-Life from Model Lake : 1.696E+013 hours (7.067E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.05e-006 4.07 1000 Water 46.3 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight