Try beta.chemspider
- Charge
- 4 of 4 defined stereocentres
2-{[(1R,2R,3R)-2,3-Dimethylcyclohexyl]amino}-2-oxo-N-[(S)-phenyl(2-thienyl)methyl]ethanaminium
C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)C[NH2+][C@@H](c2ccccc2)c3cccs3
InChI=1S/C21H28N2OS/c1-15-8-6-11-18(16(15)2)23-20(24)14-22-21(19-12-7-13-25-19)17-9-4-3-5-10-17/h3-5,7,9-10,12-13,15-16,18,21-22H,6,8,11,14H2,1-2H3,(H,23,24)/p+1/t15-,16-,18-,21+/m1/s1
BGGLXDUHPZWRTP-PZPFTHLGSA-O
CSID:10108757, http://www.chemspider.com/Chemical-Structure.10108757.html (accessed 10:23, May 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) = 4.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.39 (Adapted Stein & Brown method) Melting Pt (deg C): 218.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-010 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 0.3249 log Kow used: 4.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.83 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 : 1.26E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.545E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.97 (KowWin est) Log Kaw used: -10.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.258 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0699 Biowin2 (Non-Linear Model) : 0.9720 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4035 (weeks-months) Biowin4 (Primary Survey Model) : 3.5870 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0141 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4415 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): 1.68E-006 Pa (1.26E-008 mm Hg) Log Koa (Koawin est ): 15.258 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79 Octanol/air (Koa) model: 445 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.7695 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.899 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.589E+005 Log Koc: 5.201 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 = 3.124 (BCF = 1329) log Kow used: 4.97 (estimated) Volatilization from Water: Henry LC: 1.26E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.774E+008 hours (3.656E+007 days) Half-Life from Model Lake : 9.571E+009 hours (3.988E+008 days) Removal In Wastewater Treatment: Total removal: 76.73 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.06 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 0.000784 1.8 1000 Water 8.33 900 1000 Soil 73.8 1.8e+003 1000 Sediment 17.9 8.1e+003 0 Persistence Time: 2.2e+003 hr
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