Try beta.chemspider
- 4 of 5 defined stereocentres
[(1aR,8S,8aS,8bR)-8a-Hydroxy-6-methoxy-1,5-dimethyl-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)N3C[C@@H]4[C@H]([C@]3([C@@H]2COC(=O)N)O)N4C)OC
InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)24-3)7(5-25-15(17)22)16(23)14-8(18(14)2)4-19(10)16/h7-8,14,23H,4-5H2,1-3H3,(H2,17,22)/t7-,8-,14-,16+,18?/m1/s1
UZUUQCBCWDBYCG-RMDUYXDGSA-N
CSID:221978, http://www.chemspider.com/Chemical-Structure.221978.html (accessed 08:42, Jun 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) = -1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.77 (Adapted Stein & Brown method) Melting Pt (deg C): 205.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.15E-012 (Modified Grain method) Subcooled liquid VP: 5.07E-010 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): 1.012e+005 log Kow used: -1.77 (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 Aziridines Esters Vinyl/Allyl Ethers Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.793E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.77 (KowWin est) Log Kaw used: -22.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.539 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2674 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6051 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7537 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1280 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9033 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): 6.76E-008 Pa (5.07E-010 mm Hg) Log Koa (Koawin est ): 20.539 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 44.4 Octanol/air (Koa) model: 8.49E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.2570 E-12 cm3/molecule-sec Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.062 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec Half-Life = 0.168 Days (at 7E11 mol/cm3) Half-Life = 4.030 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]: 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: -1.77 (estimated) Volatilization from Water: Henry LC: 1.2E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.119E+020 hours (3.8E+019 days) Half-Life from Model Lake : 9.948E+021 hours (4.145E+020 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 2.58e-014 2.04 1000 Water 53.9 4.32e+003 1000 Soil 46 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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