Try beta.chemspider
- 4 of 5 defined stereocentres
(1R)-1,5-Anhydro-2,6-dideoxy-1-[(8S)-3-oxo-2,3,8,9-tetrahydro-1H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-8-yl]-D-ribo-hexitol
C[C@@H]1[C@H]([C@H](C[C@@H](O1)C2CC=CC3=Nc4c(=C23)c5=CN=Cc5c6c4N=C7C6=CC(=O)CC7)O)O
InChI=1S/C26H23N3O4/c1-11-26(32)19(31)8-20(33-11)13-3-2-4-18-22(13)23-16-10-27-9-15(16)21-14-7-12(30)5-6-17(14)28-24(21)25(23)29-18/h2,4,7,9-11,13,19-20,26,31-32H,3,5-6,8H2,1H3/t11-,13?,19+,20-,26-/m1/s1
UUPBSFCIYSECSA-YYVZSKHPSA-N
CSID:170951, http://www.chemspider.com/Chemical-Structure.170951.html (accessed 12:25, Apr 24, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.82 (Adapted Stein & Brown method) Melting Pt (deg C): 269.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-017 (Modified Grain method) Subcooled liquid VP: 7.4E-015 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): 3.831 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 62.959 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.65E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.335E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -14.826 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.926 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5143 Biowin2 (Non-Linear Model) : 0.0073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5123 (weeks-months) Biowin4 (Primary Survey Model) : 3.4377 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0189 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1645 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-013 Pa (7.4E-015 mm Hg) Log Koa (Koawin est ): 17.926 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.04E+006 Octanol/air (Koa) model: 2.07E+005 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 = 394.5064 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.521 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.842500 E-17 cm3/molecule-sec Half-Life = 0.097 Days (at 7E11 mol/cm3) Half-Life = 2.322 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 : 3841 Log Koc: 3.584 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 = 1.684 (BCF = 48.25) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 3.65E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.37E+013 hours (1.404E+012 days) Half-Life from Model Lake : 3.677E+014 hours (1.532E+013 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 0.0167 0.508 1000 Water 17.2 900 1000 Soil 82.3 1.8e+003 1000 Sediment 0.492 8.1e+003 0 Persistence Time: 1.17e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight