Try beta.chemspider
- 3 of 3 defined stereocentres
trans-N-[(2R)-4-Methyl-1-(4-morpholinyl)-1-oxo-2-pentanyl]-4-({[(4-methylphenyl)sulfonyl]amino}methyl)cyclohexanecarboxamide
Cc1ccc(cc1)S(=O)(=O)NC[C@H]2CC[C@@H](CC2)C(=O)N[C@@H](C(=O)N3CCOCC3)CC(C)C
InChI=1S/C25H39N3O5S/c1-18(2)16-23(25(30)28-12-14-33-15-13-28)27-24(29)21-8-6-20(7-9-21)17-26-34(31,32)22-10-4-19(3)5-11-22/h4-5,10-11,18,20-21,23,26H,6-9,12-17H2,1-3H3,(H,27,29)/t20-,21-,23-/m1/s1
XHBZRHHQUATBHC-MQSCRBSSSA-N
CSID:21356566, http://www.chemspider.com/Chemical-Structure.21356566.html (accessed 16:38, Apr 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 672.83 (Adapted Stein & Brown method) Melting Pt (deg C): 293.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.18E-016 (Modified Grain method) Subcooled liquid VP: 8.87E-013 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): 1.072 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 351.09 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.06E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.563E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -13.780 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.140 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6401 Biowin2 (Non-Linear Model) : 0.1868 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9163 (months ) Biowin4 (Primary Survey Model) : 3.4681 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2464 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6305 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): 1.18E-010 Pa (8.87E-013 mm Hg) Log Koa (Koawin est ): 17.140 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.54E+004 Octanol/air (Koa) model: 3.39E+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 = 105.3667 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.218 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 8.482E+004 Log Koc: 4.928 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 = 1.883 (BCF = 76.46) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 4.06E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.204E+012 hours (1.335E+011 days) Half-Life from Model Lake : 3.495E+013 hours (1.456E+012 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 0.00402 2.44 1000 Water 9.79 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.592 1.3e+004 0 Persistence Time: 2.68e+003 hr
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