- Double-bond stereo
4-{(E)-2-[5,5,8,8-Tetramethyl-3-(1H-pyrazol-1-ylmethyl)-5,6,7,8-tetrahydro-2-naphthalenyl]vinyl}benzoic acid
CC1(CCC(c2c1cc(c(c2)/C=C/c3ccc(cc3)C(=O)O)Cn4cccn4)(C)C)C
InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/b11-8+
YTFHCXIPDIHOIA-DHZHZOJOSA-N
CSID:8470763, http://www.chemspider.com/Chemical-Structure.8470763.html (accessed 20:51, Apr 19, 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) = 8.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.60 (Adapted Stein & Brown method) Melting Pt (deg C): 234.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.87E-012 (Modified Grain method) Subcooled liquid VP: 1.78E-009 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): 0.0002085 log Kow used: 8.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.000978 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.57E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.582E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.29 (KowWin est) Log Kaw used: -7.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.933 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3592 Biowin2 (Non-Linear Model) : 0.0198 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9467 (months ) Biowin4 (Primary Survey Model) : 2.9505 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1638 Biowin6 (MITI Non-Linear Model): 0.0139 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0612 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): 2.37E-007 Pa (1.78E-009 mm Hg) Log Koa (Koawin est ): 15.933 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.6 Octanol/air (Koa) model: 2.1E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 300.5720 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.622 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.032500 E-17 cm3/molecule-sec Half-Life = 0.104 Days (at 7E11 mol/cm3) Half-Life = 2.493 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.035E+005 Log Koc: 5.482 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 = 1.000 (BCF = 10) log Kow used: 8.29 (estimated) Volatilization from Water: Henry LC: 5.57E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.14E+006 hours (8.917E+004 days) Half-Life from Model Lake : 2.335E+007 hours (9.728E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00623 0.636 1000 Water 1.39 1.44e+003 1000 Soil 30.2 2.88e+003 1000 Sediment 68.4 1.3e+004 0 Persistence Time: 4.72e+003 hr
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