- 1 of 1 defined stereocentres
{[(6S)-6-{[3-(Diphenylmethyl)-6-oxo-1(6H)-pyridazinyl]methyl}-5,6,7,8-tetrahydro-1-naphthalenyl]oxy}acetic acid
c1ccc(cc1)C(c2ccccc2)c3ccc(=O)n(n3)C[C@H]4CCc5c(cccc5OCC(=O)O)C4
InChI=1S/C30H28N2O4/c33-28-17-16-26(30(22-8-3-1-4-9-22)23-10-5-2-6-11-23)31-32(28)19-21-14-15-25-24(18-21)12-7-13-27(25)36-20-29(34)35/h1-13,16-17,21,30H,14-15,18-20H2,(H,34,35)/t21-/m0/s1
FFRFCEJVGONUHG-NRFANRHFSA-N
CSID:8110492, http://www.chemspider.com/Chemical-Structure.8110492.html (accessed 22:48, Mar 28, 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) = 5.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.71 (Adapted Stein & Brown method) Melting Pt (deg C): 291.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-015 (Modified Grain method) Subcooled liquid VP: 1.07E-012 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): 0.02018 log Kow used: 5.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.037797 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.635E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.47 (KowWin est) Log Kaw used: -13.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.748 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5549 Biowin2 (Non-Linear Model) : 0.0812 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4623 (weeks-months) Biowin4 (Primary Survey Model) : 3.4715 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2611 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4699 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): 1.43E-010 Pa (1.07E-012 mm Hg) Log Koa (Koawin est ): 18.748 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E+004 Octanol/air (Koa) model: 1.37E+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 = 363.1773 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.205 Min Ozone Reaction: OVERALL Ozone Rate Constant = 171.462509 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 9.624 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 : 6.356E+005 Log Koc: 5.803 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 = 0.750 (BCF = 5.623) log Kow used: 5.47 (estimated) Volatilization from Water: Henry LC: 1.29E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.95E+011 hours (4.146E+010 days) Half-Life from Model Lake : 1.085E+013 hours (4.523E+011 days) Removal In Wastewater Treatment: Total removal: 87.89 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.15 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 0.00262 0.131 1000 Water 7.08 900 1000 Soil 50.2 1.8e+003 1000 Sediment 42.7 8.1e+003 0 Persistence Time: 1.99e+003 hr
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