Try beta.chemspider
- 2 of 2 defined stereocentres
2-[(4-Butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-{3-[(4aS,8aS)-4a-hydroxyoctahydro-2(1H)-isoquinolinyl]-3-oxopropyl}acetamide
CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCCC(=O)N3CC[C@]4(CCCC[C@H]4C3)O
InChI=1S/C28H38N2O6/c1-3-4-7-20-16-26(33)36-27-19(2)23(10-9-22(20)27)35-18-24(31)29-14-11-25(32)30-15-13-28(34)12-6-5-8-21(28)17-30/h9-10,16,21,34H,3-8,11-15,17-18H2,1-2H3,(H,29,31)/t21-,28-/m0/s1
OHHGAKQLCZCHGB-KMRXNPHXSA-N
CSID:17466292, http://www.chemspider.com/Chemical-Structure.17466292.html (accessed 14:42, Apr 25, 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) = 2.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 711.51 (Adapted Stein & Brown method) Melting Pt (deg C): 311.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.43E-020 (Modified Grain method) Subcooled liquid VP: 3.98E-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): 10.45 log Kow used: 2.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 645.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.526E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.16 (KowWin est) Log Kaw used: -14.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.158 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6818 Biowin2 (Non-Linear Model) : 0.8891 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2066 (months ) Biowin4 (Primary Survey Model) : 3.8741 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3612 Biowin6 (MITI Non-Linear Model): 0.0418 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0614 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): 5.31E-015 Pa (3.98E-017 mm Hg) Log Koa (Koawin est ): 17.158 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.65E+008 Octanol/air (Koa) model: 3.53E+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 = 383.7309 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.069 Min Ozone Reaction: OVERALL Ozone Rate Constant = 31.590000 E-17 cm3/molecule-sec Half-Life = 0.036 Days (at 7E11 mol/cm3) Half-Life = 52.239 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 : 3303 Log Koc: 3.519 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 = 0.963 (BCF = 9.184) log Kow used: 2.16 (estimated) Volatilization from Water: Henry LC: 2.46E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.315E+013 hours (2.214E+012 days) Half-Life from Model Lake : 5.798E+014 hours (2.416E+013 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.32 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 0.0149 0.378 1000 Water 26.2 1.44e+003 1000 Soil 73.7 2.88e+003 1000 Sediment 0.127 1.3e+004 0 Persistence Time: 1.19e+003 hr
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