Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(1S)-1-(2-Furyl)-N,N-dimethyl-2-[(3-thienylacetyl)amino]ethanaminium
C[NH+](C)[C@@H](CNC(=O)Cc1ccsc1)c2ccco2
InChI=1S/C14H18N2O2S/c1-16(2)12(13-4-3-6-18-13)9-15-14(17)8-11-5-7-19-10-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,17)/p+1/t12-/m0/s1
PKJKQOUWHKMQMH-LBPRGKRZSA-O
CSID:1828502, http://www.chemspider.com/Chemical-Structure.1828502.html (accessed 10:55, May 21, 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) = 1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.36 (Adapted Stein & Brown method) Melting Pt (deg C): 178.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.82E-008 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 803.3 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20116 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.71E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.198E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -11.632 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.162 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6746 Biowin2 (Non-Linear Model) : 0.5253 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2001 (months ) Biowin4 (Primary Survey Model) : 3.2950 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0401 Biowin6 (MITI Non-Linear Model): 0.0157 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6011 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): 0.000252 Pa (1.89E-006 mm Hg) Log Koa (Koawin est ): 13.162 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0119 Octanol/air (Koa) model: 3.56 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.301 Mackay model : 0.488 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 221.3974 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.580 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.394 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.543E+004 Log Koc: 4.188 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 = 0.480 (BCF = 3.023) log Kow used: 1.53 (estimated) Volatilization from Water: Henry LC: 5.71E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.711E+010 hours (7.128E+008 days) Half-Life from Model Lake : 1.866E+011 hours (7.776E+009 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 8.09e-007 1.16 1000 Water 34 1.44e+003 1000 Soil 66 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.51e+003 hr
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