- Double-bond stereo
(13cis)-12-(3-Carboxyphenyl)retinoic acid
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C(\c2cccc(c2)C(=O)O)/C(=C\C(=O)O)/C)/C
InChI=1S/C27H32O4/c1-18(12-14-24-19(2)8-7-15-27(24,4)5)11-13-23(20(3)16-25(28)29)21-9-6-10-22(17-21)26(30)31/h6,9-14,16-17H,7-8,15H2,1-5H3,(H,28,29)(H,30,31)/b14-12+,18-11+,20-16-,23-13-
XKKDQOHDTASHCE-PAZAWXFKSA-N
CSID:4943196, http://www.chemspider.com/Chemical-Structure.4943196.html (accessed 05:45, Jun 8, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 9.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.21 (Adapted Stein & Brown method) Melting Pt (deg C): 247.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-012 (Modified Grain method) Subcooled liquid VP: 3.26E-010 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): 4.382e-005 log Kow used: 9.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0014089 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 : 8.56E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.566E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.50 (KowWin est) Log Kaw used: -9.456 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.956 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6130 Biowin2 (Non-Linear Model) : 0.1651 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5102 (weeks-months) Biowin4 (Primary Survey Model) : 3.4809 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2118 Biowin6 (MITI Non-Linear Model): 0.0147 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5530 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): 4.35E-008 Pa (3.26E-010 mm Hg) Log Koa (Koawin est ): 18.956 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 69 Octanol/air (Koa) model: 2.22E+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 = 314.5612 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.482 Min Ozone Reaction: OVERALL Ozone Rate Constant = 82.095001 E-17 cm3/molecule-sec Half-Life = 0.014 Days (at 7E11 mol/cm3) Half-Life = 20.102 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 : 1.902E+006 Log Koc: 6.279 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: 9.50 (estimated) Volatilization from Water: Henry LC: 8.56E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.403E+008 hours (5.844E+006 days) Half-Life from Model Lake : 1.53E+009 hours (6.376E+007 days) Removal In Wastewater Treatment: Total removal: 94.03 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 0.00353 0.238 1000 Water 1.89 900 1000 Soil 28.5 1.8e+003 1000 Sediment 69.6 8.1e+003 0 Persistence Time: 3.13e+003 hr
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