Try beta.chemspider
- 4 of 4 defined stereocentres
(3R,4R,5R)-3-[(Cyclohexylcarbamoyl)amino]-4,5-dihydroxy-N-[(3S)-2-oxo-3-piperidinyl]-1-cyclohexene-1-carboxamide
C1CCC(CC1)NC(=O)N[C@@H]2C=C(C[C@H]([C@@H]2O)O)C(=O)N[C@H]3CCCNC3=O
InChI=1S/C19H30N4O5/c24-15-10-11(17(26)22-13-7-4-8-20-18(13)27)9-14(16(15)25)23-19(28)21-12-5-2-1-3-6-12/h9,12-16,24-25H,1-8,10H2,(H,20,27)(H,22,26)(H2,21,23,28)/t13-,14+,15+,16+/m0/s1
YICBMGXUFIKTNG-ZJIFWQFVSA-N
CSID:10115455, http://www.chemspider.com/Chemical-Structure.10115455.html (accessed 19:12, Apr 24, 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) = -1.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 708.18 (Adapted Stein & Brown method) Melting Pt (deg C): 309.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.82E-021 (Modified Grain method) Subcooled liquid VP: 9.1E-018 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): 1634 log Kow used: -1.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.42E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.849E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.17 (KowWin est) Log Kaw used: -24.518 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.348 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2975 Biowin2 (Non-Linear Model) : 0.9935 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5390 (weeks-months) Biowin4 (Primary Survey Model) : 3.9484 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3601 Biowin6 (MITI Non-Linear Model): 0.0273 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9905 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): 1.21E-015 Pa (9.1E-018 mm Hg) Log Koa (Koawin est ): 23.348 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.47E+009 Octanol/air (Koa) model: 5.47E+010 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 = 112.2124 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.144 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -1.17 (estimated) Volatilization from Water: Henry LC: 7.42E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.567E+023 hours (6.53E+021 days) Half-Life from Model Lake : 1.71E+024 hours (7.124E+022 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.45e-008 1.42 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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