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- Double-bond stereo
(9cis)-O~15~-(2,2,4-Trimethyl-1,2-dihydro-6-quinolinyl)retinoic acid
CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C(=O)Oc2ccc3c(c2)C(=CC(N3)(C)C)C)\C)/C
InChI=1S/C32H41NO2/c1-22(14-16-28-24(3)13-10-18-31(28,5)6)11-9-12-23(2)19-30(34)35-26-15-17-29-27(20-26)25(4)21-32(7,8)33-29/h9,11-12,14-17,19-21,33H,10,13,18H2,1-8H3/b12-9+,16-14+,22-11-,23-19+
CQVUCZWJJURYFZ-POALRIMFSA-N
CSID:4978415, http://www.chemspider.com/Chemical-Structure.4978415.html (accessed 03:28, May 15, 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) = 10.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.65 (Adapted Stein & Brown method) Melting Pt (deg C): 235.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.51E-012 (Modified Grain method) Subcooled liquid VP: 1.58E-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): 8.459e-007 log Kow used: 10.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0001131 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.43E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.244E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.67 (KowWin est) Log Kaw used: -4.580 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.250 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0956 Biowin2 (Non-Linear Model) : 0.0069 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7378 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9809 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2394 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7359 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-007 Pa (1.58E-009 mm Hg) Log Koa (Koawin est ): 15.250 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.2 Octanol/air (Koa) model: 437 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 = 408.8458 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.836 Min Ozone Reaction: OVERALL Ozone Rate Constant = 37.830002 E-17 cm3/molecule-sec Half-Life = 0.030 Days (at 7E11 mol/cm3) Half-Life = 43.622 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.383E+006 Log Koc: 6.805 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.784E-003 L/mol-sec Kb Half-Life at pH 8: 2.822 years Kb Half-Life at pH 7: 28.216 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 10.67 (estimated) Volatilization from Water: Henry LC: 6.43E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1980 hours (82.49 days) Half-Life from Model Lake : 2.178E+004 hours (907.5 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00149 0.337 1000 Water 0.748 4.32e+003 1000 Soil 39.4 8.64e+003 1000 Sediment 59.9 3.89e+004 0 Persistence Time: 1.07e+004 hr
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