Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(1R)-3-Methyl-N-[(4-oxo-6-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]-1-phenyl-1-butanaminium
O=C1c3cc(sc3/N=C(\N1)C[NH2+][C@@H](c2ccccc2)CC(C)C)c4ccccc4
InChI=1S/C24H25N3OS/c1-16(2)13-20(17-9-5-3-6-10-17)25-15-22-26-23(28)19-14-21(29-24(19)27-22)18-11-7-4-8-12-18/h3-12,14,16,20,25H,13,15H2,1-2H3,(H,26,27,28)/p+1/t20-/m1/s1
MIRMGKJQWDLSDI-HXUWFJFHSA-O
CSID:6683320, http://www.chemspider.com/Chemical-Structure.6683320.html (accessed 17:18, Jul 26, 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) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.30 (Adapted Stein & Brown method) Melting Pt (deg C): 285.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-015 (Modified Grain method) Subcooled liquid VP: 2.59E-012 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): 0.1274 log Kow used: 5.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5212 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.417E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.10 (KowWin est) Log Kaw used: -11.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.818 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1756 Biowin2 (Non-Linear Model) : 0.9908 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3216 (weeks-months) Biowin4 (Primary Survey Model) : 3.5240 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2009 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3859 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): 3.45E-010 Pa (2.59E-012 mm Hg) Log Koa (Koawin est ): 16.818 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.69E+003 Octanol/air (Koa) model: 1.61E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 207.1686 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.620 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.228E+006 Log Koc: 6.718 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 = 3.230 (BCF = 1699) log Kow used: 5.10 (estimated) Volatilization from Water: Henry LC: 4.68E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.513E+010 hours (1.047E+009 days) Half-Life from Model Lake : 2.742E+011 hours (1.142E+010 days) Removal In Wastewater Treatment: Total removal: 80.63 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.94 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 0.0285 1.12 1000 Water 10.2 900 1000 Soil 60.9 1.8e+003 1000 Sediment 28.9 8.1e+003 0 Persistence Time: 1.6e+003 hr
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