Try beta.chemspider
- Charge
- 4 of 4 defined stereocentres
2-(alpha-L-Arabinopyranosyl)-9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium
CC1=C2C=C[N+](=CC2=C(C3=C1NC4=C3C=C(C=C4)O)C)[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O
InChI=1S/C22H22N2O5/c1-10-15-8-24(22-21(28)20(27)17(26)9-29-22)6-5-13(15)11(2)19-18(10)14-7-12(25)3-4-16(14)23-19/h3-8,17,20-22,25-28H,9H2,1-2H3/p+1/t17-,20-,21+,22+/m0/s1
BPVBTSVRULALAY-GUGJDKNPSA-O
CSID:5293234, http://www.chemspider.com/Chemical-Structure.5293234.html (accessed 13:08, Jun 16, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.42 (Adapted Stein & Brown method) Melting Pt (deg C): 287.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.06E-020 (Modified Grain method) Subcooled liquid VP: 7.4E-017 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): 3.409 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3487 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.383E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -22.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.912 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2560 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9039 (months ) Biowin4 (Primary Survey Model) : 2.8562 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2866 Biowin6 (MITI Non-Linear Model): 0.0116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2205 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): 9.87E-015 Pa (7.4E-017 mm Hg) Log Koa (Koawin est ): 24.912 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.04E+008 Octanol/air (Koa) model: 2E+012 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 = 253.2134 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.507 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 4917 Log Koc: 3.692 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 = 1.511 (BCF = 32.4) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 2.22E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.244E+020 hours (2.185E+019 days) Half-Life from Model Lake : 5.721E+021 hours (2.384E+020 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 2.91e-007 1.01 1000 Water 11.4 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 0.212 1.3e+004 0 Persistence Time: 2.62e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight