Try beta.chemspider
- 4 of 5 defined stereocentres
(4aS,10aS,11aS,11bS)-6-Methoxy-7,11-dimethyl-4,4a,10,10a,11,11a-hexahydroazireno[2',3':3,4]pyrrolo[1,2-a][1,3]oxazino[4,5-b]indole-2,5,8(1H)-trione
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@]35[C@H]2COC(=O)N5)N4C)OC
InChI=1S/C16H17N3O5/c1-6-11(20)10-9(12(21)13(6)23-3)7-5-24-15(22)17-16(7)14-8(18(14)2)4-19(10)16/h7-8,14H,4-5H2,1-3H3,(H,17,22)/t7-,8-,14-,16-,18?/m0/s1
XIEWXZTXSYSEPW-QXXTYPIOSA-N
CSID:147537, http://www.chemspider.com/Chemical-Structure.147537.html (accessed 15:46, 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) = -0.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.17 (Adapted Stein & Brown method) Melting Pt (deg C): 212.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.74E-010 (Modified Grain method) Subcooled liquid VP: 2.72E-008 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): 1.87e+004 log Kow used: -0.78 (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 : 3.78E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.388E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.78 (KowWin est) Log Kaw used: -16.811 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.031 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2588 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6449 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7797 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1041 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0493 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): 3.63E-006 Pa (2.72E-008 mm Hg) Log Koa (Koawin est ): 16.031 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.827 Octanol/air (Koa) model: 2.64E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.4622 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.234 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): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.14 Log Koc: 1.047 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: -0.78 (estimated) Volatilization from Water: Henry LC: 3.78E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.819E+015 hours (1.175E+014 days) Half-Life from Model Lake : 3.076E+016 hours (1.282E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.59e-010 2.12 1000 Water 53.8 4.32e+003 1000 Soil 46.1 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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