Try beta.chemspider
- 1 of 1 defined stereocentres
(4S)-10-Allyl-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
CC[C@@]1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5ccc(c(c5c4)CC=C)O)O
InChI=1S/C23H20N2O5/c1-3-5-13-14-8-12-10-25-18(20(12)24-17(14)6-7-19(13)26)9-16-15(21(25)27)11-30-22(28)23(16,29)4-2/h3,6-9,26,29H,1,4-5,10-11H2,2H3/t23-/m0/s1
AXXPNDLHTNUMIK-QHCPKHFHSA-N
CSID:9778569, http://www.chemspider.com/Chemical-Structure.9778569.html (accessed 04:40, Apr 27, 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) = 0.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.69 (Adapted Stein & Brown method) Melting Pt (deg C): 279.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-017 (Modified Grain method) Subcooled liquid VP: 6.51E-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): 2436 log Kow used: 0.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 101.42 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.21E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.206E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.76 (KowWin est) Log Kaw used: -18.764 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.524 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9259 Biowin2 (Non-Linear Model) : 0.9781 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1609 (months ) Biowin4 (Primary Survey Model) : 3.5164 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1188 Biowin6 (MITI Non-Linear Model): 0.0176 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6966 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): 8.68E-013 Pa (6.51E-015 mm Hg) Log Koa (Koawin est ): 19.524 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.46E+006 Octanol/air (Koa) model: 8.2E+006 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 = 214.2783 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.599 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 64.379997 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 25.633 Min 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 : 2.421E+004 Log Koc: 4.384 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: 0.76 (estimated) Volatilization from Water: Henry LC: 4.21E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.797E+017 hours (1.165E+016 days) Half-Life from Model Lake : 3.051E+018 hours (1.271E+017 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.26e-005 0.315 1000 Water 45.7 1.44e+003 1000 Soil 54.3 2.88e+003 1000 Sediment 0.0939 1.3e+004 0 Persistence Time: 1.24e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight