Try beta.chemspider
- 6 of 6 defined stereocentres
(4aR,6S,7R,7aS)-4-Carbamoyl-6-hydroxy-7-{[(L-isoleucylsulfamoyl)acetyl]amino}-2-methyl-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-7-carboxylic acid
CC[C@H](C)[C@@H](C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@H](C[C@@H]2[C@H]1CN(C=C2C(=O)N)C)O)C(=O)O)N
InChI=1S/C19H31N5O8S/c1-4-9(2)15(20)17(28)23-33(31,32)8-14(26)22-19(18(29)30)12-7-24(3)6-11(16(21)27)10(12)5-13(19)25/h6,9-10,12-13,15,25H,4-5,7-8,20H2,1-3H3,(H2,21,27)(H,22,26)(H,23,28)(H,29,30)/t9-,10-,12+,13-,15-,19+/m0/s1
HDXFGBFIEQUETL-IVWWPFAYSA-N
CSID:8132786, http://www.chemspider.com/Chemical-Structure.8132786.html (accessed 18:39, Apr 23, 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) = -2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 866.57 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6E-026 (Modified Grain method) Subcooled liquid VP: 3.07E-022 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): 372.6 log Kow used: -2.35 (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: Aliphatic Amines-acid Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.83E-033 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.037E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.35 (KowWin est) Log Kaw used: -30.396 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.046 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9308 Biowin2 (Non-Linear Model) : 0.5901 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0910 (months ) Biowin4 (Primary Survey Model) : 3.6692 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0509 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9256 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): 4.09E-020 Pa (3.07E-022 mm Hg) Log Koa (Koawin est ): 28.046 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.33E+013 Octanol/air (Koa) model: 2.73E+015 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 = 175.4227 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.732 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 37.2 Log Koc: 1.571 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: -2.35 (estimated) Volatilization from Water: Henry LC: 9.83E-033 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.318E+029 hours (5.491E+027 days) Half-Life from Model Lake : 1.438E+030 hours (5.99E+028 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 1.05e-009 1.38 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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