Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(4S)-4-Ethyl-4-hydroxy-11-[(E)-{[(2-methyl-2-propanyl)oxy]imino}methyl]-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)Cc4c3nc5ccccc5c4/C=N/OC(C)(C)C)O
InChI=1S/C25H25N3O5/c1-5-25(31)18-10-20-21-16(12-28(20)22(29)17(18)13-32-23(25)30)15(11-26-33-24(2,3)4)14-8-6-7-9-19(14)27-21/h6-11,31H,5,12-13H2,1-4H3/b26-11+/t25-/m0/s1
UIVFUQKYVFCEKJ-OPTOVBNMSA-N
CSID:7851565, http://www.chemspider.com/Chemical-Structure.7851565.html (accessed 12:06, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.18 (Adapted Stein & Brown method) Melting Pt (deg C): 282.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.76E-018 (Modified Grain method) Subcooled liquid VP: 4.04E-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): 80.04 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 205.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.237E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -16.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.755 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5510 Biowin2 (Non-Linear Model) : 0.4947 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8720 (months ) Biowin4 (Primary Survey Model) : 3.3296 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0308 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0702 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): 5.39E-013 Pa (4.04E-015 mm Hg) Log Koa (Koawin est ): 17.755 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.57E+006 Octanol/air (Koa) model: 1.4E+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 = 108.1553 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.187 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 63.180000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.120 Min 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 : 1.122E+005 Log Koc: 5.050 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 = 0.459 (BCF = 2.879) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 1.39E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.91E+014 hours (3.713E+013 days) Half-Life from Model Lake : 9.72E+015 hours (4.05E+014 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.00437 0.368 1000 Water 35.9 1.44e+003 1000 Soil 64 2.88e+003 1000 Sediment 0.0928 1.3e+004 0 Persistence Time: 1.3e+003 hr
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