- Double-bond stereo
4-Oxoretinoic acid
CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+
GGCUJPCCTQNTJF-FRCNGJHJSA-N
CSID:4941652, http://www.chemspider.com/Chemical-Structure.4941652.html (accessed 12:25, Mar 29, 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) = 6.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.52 (Adapted Stein & Brown method) Melting Pt (deg C): 172.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-008 (Modified Grain method) Subcooled liquid VP: 6.72E-007 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): 0.1574 log Kow used: 6.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.67658 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.231E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.09 (KowWin est) Log Kaw used: -7.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.193 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4934 Biowin2 (Non-Linear Model) : 0.0479 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6343 (weeks-months) Biowin4 (Primary Survey Model) : 3.6040 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2219 Biowin6 (MITI Non-Linear Model): 0.0310 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7823 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): 8.96E-005 Pa (6.72E-007 mm Hg) Log Koa (Koawin est ): 13.193 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0335 Octanol/air (Koa) model: 3.83 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.547 Mackay model : 0.728 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 368.6324 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.891 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.667500 E-17 cm3/molecule-sec Half-Life = 0.098 Days (at 7E11 mol/cm3) Half-Life = 2.357 Hrs Fraction sorbed to airborne particulates (phi): 0.638 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1893 Log Koc: 3.277 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 = 1.750 (BCF = 56.23) log Kow used: 6.09 (estimated) Volatilization from Water: Henry LC: 1.93E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.379E+005 hours (2.241E+004 days) Half-Life from Model Lake : 5.868E+006 hours (2.445E+005 days) Removal In Wastewater Treatment: Total removal: 92.50 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.73 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 0.00657 0.538 1000 Water 3.48 900 1000 Soil 38.8 1.8e+003 1000 Sediment 57.7 8.1e+003 0 Persistence Time: 2.8e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight