Try beta.chemspider
- 2 of 2 defined stereocentres
(3R,4S)-6-Benzyl-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyrrolidinyl)-2,3,4,6-tetrahydro-5H-pyrano[3,2-c]quinolin-5-one
CC1([C@@H]([C@H](c2c(c3ccccc3n(c2=O)Cc4ccccc4)O1)N5CCCC5=O)O)C
InChI=1S/C25H26N2O4/c1-25(2)23(29)21(26-14-8-13-19(26)28)20-22(31-25)17-11-6-7-12-18(17)27(24(20)30)15-16-9-4-3-5-10-16/h3-7,9-12,21,23,29H,8,13-15H2,1-2H3/t21-,23+/m0/s1
KLSKINYBELQIRV-JTHBVZDNSA-N
CSID:166928, http://www.chemspider.com/Chemical-Structure.166928.html (accessed 08:57, 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.60 (Adapted Stein & Brown method) Melting Pt (deg C): 269.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.77E-017 (Modified Grain method) Subcooled liquid VP: 2.84E-014 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): 152.3 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2461.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.08E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.086E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -15.778 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.168 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7241 Biowin2 (Non-Linear Model) : 0.5530 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1271 (months ) Biowin4 (Primary Survey Model) : 3.6260 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0538 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8467 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): 3.79E-012 Pa (2.84E-014 mm Hg) Log Koa (Koawin est ): 17.168 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.92E+005 Octanol/air (Koa) model: 3.61E+004 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 = 131.9377 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.973 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 68.249992 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 956.5 Log Koc: 2.981 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 = 0.372 (BCF = 2.353) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 4.08E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.936E+014 hours (1.223E+013 days) Half-Life from Model Lake : 3.203E+015 hours (1.334E+014 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.00204 0.334 1000 Water 37.7 1.44e+003 1000 Soil 62.2 2.88e+003 1000 Sediment 0.0915 1.3e+004 0 Persistence Time: 1.33e+003 hr
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