- 2 of 5 defined stereocentres
[(8S,8aR)-1-Acetyl-6-amino-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate
CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4C(=O)C)N
InChI=1S/C17H20N4O6/c1-6-11(18)14(24)10-8(5-27-16(19)25)17(26-3)15-9(21(15)7(2)22)4-20(17)12(10)13(6)23/h8-9,15H,4-5,18H2,1-3H3,(H2,19,25)/t8-,9?,15?,17-,21?/m1/s1
RLPARBOQTNGFMR-CXJMUXJASA-N
CSID:13569, http://www.chemspider.com/Chemical-Structure.13569.html (accessed 04:31, Apr 19, 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) = -1.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.95 (Adapted Stein & Brown method) Melting Pt (deg C): 228.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-011 (Modified Grain method) Subcooled liquid VP: 3.54E-009 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): 3913 log Kow used: -1.49 (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 Esters Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.85E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.886E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.49 (KowWin est) Log Kaw used: -21.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2890 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7704 (months ) Biowin4 (Primary Survey Model) : 3.2514 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0363 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2190 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): 4.72E-007 Pa (3.54E-009 mm Hg) Log Koa (Koawin est ): 20.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.36 Octanol/air (Koa) model: 3.32E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.2271 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.802 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.56 Log Koc: 1.024 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.602E-005 L/mol-sec Kb Half-Life at pH 8: 332.653 years Kb Half-Life at pH 7: 3326.534 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.49 (estimated) Volatilization from Water: Henry LC: 5.85E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.942E+020 hours (8.09E+018 days) Half-Life from Model Lake : 2.118E+021 hours (8.826E+019 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 2.6e-014 2.78 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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