Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
6-({(2S)-2-[(6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]propanoyl}amino)hexanoate
C[C@@H](C(=O)NCCCCCC(=O)[O-])Oc1ccc2c(c1)oc(=O)c3c2CCCC3
InChI=1S/C22H27NO6/c1-14(21(26)23-12-6-2-3-9-20(24)25)28-15-10-11-17-16-7-4-5-8-18(16)22(27)29-19(17)13-15/h10-11,13-14H,2-9,12H2,1H3,(H,23,26)(H,24,25)/p-1/t14-/m0/s1
YPBFTXGRSCRIMG-AWEZNQCLSA-M
CSID:1390414, http://www.chemspider.com/Chemical-Structure.1390414.html (accessed 00:37, Jul 7, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.52 (Adapted Stein & Brown method) Melting Pt (deg C): 271.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1E-014 (Modified Grain method) Subcooled liquid VP: 1.58E-011 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): 1.669 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.589 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.68E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.811E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -14.634 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.444 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1453 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7045 (weeks-months) Biowin4 (Primary Survey Model) : 4.1656 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6649 Biowin6 (MITI Non-Linear Model): 0.5247 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0770 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): 2.11E-009 Pa (1.58E-011 mm Hg) Log Koa (Koawin est ): 18.444 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E+003 Octanol/air (Koa) model: 6.82E+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 = 161.2112 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.796 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 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 : 1684 Log Koc: 3.226 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: 3.81 (estimated) Volatilization from Water: Henry LC: 5.68E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.065E+013 hours (8.605E+011 days) Half-Life from Model Lake : 2.253E+014 hours (9.388E+012 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 4.25e-005 0.0254 1000 Water 11.4 900 1000 Soil 86.9 1.8e+003 1000 Sediment 1.72 8.1e+003 0 Persistence Time: 1.82e+003 hr
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