Try beta.chemspider
- 5 of 5 defined stereocentres
13-(6-Deoxy-alpha-D-mannopyranosyl)-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
O=C2c1c6c(c4c(c1CN2)c3ccccc3n4)n(c5ccccc56)[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O)C
InChI=1S/C26H23N3O5/c1-11-22(30)23(31)24(32)26(34-11)29-16-9-5-3-7-13(16)18-19-14(10-27-25(19)33)17-12-6-2-4-8-15(12)28-20(17)21(18)29/h2-9,11,22-24,26,28,30-32H,10H2,1H3,(H,27,33)/t11-,22-,23+,24+,26+/m1/s1
FYQXRIMLEOPQQP-WSDIQEOSSA-N
CSID:8609668, http://www.chemspider.com/Chemical-Structure.8609668.html (accessed 03:16, Apr 30, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 761.16 (Adapted Stein & Brown method) Melting Pt (deg C): 334.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.86E-024 (Modified Grain method) Subcooled liquid VP: 2.23E-020 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): 0.2639 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2215.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.565E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -22.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.022 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4297 Biowin2 (Non-Linear Model) : 0.0067 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2155 (months ) Biowin4 (Primary Survey Model) : 3.3754 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2072 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5965 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): 2.97E-018 Pa (2.23E-020 mm Hg) Log Koa (Koawin est ): 26.022 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E+012 Octanol/air (Koa) model: 2.58E+013 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 = 389.2809 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.783 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 711.2 Log Koc: 2.852 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 = 1.639 (BCF = 43.58) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 2.55E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.911E+021 hours (2.046E+020 days) Half-Life from Model Lake : 5.357E+022 hours (2.232E+021 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 0.000146 0.66 1000 Water 10.6 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.291 1.3e+004 0 Persistence Time: 2.68e+003 hr
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