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- Double-bond stereo
15-[(4-Hydroxyphenyl)amino]-4-oxoretinal
O=C2\C(=C(\C=C\C(=C\C=C\C(=C\C(=O)Nc1ccc(O)cc1)C)C)C(C)(C)CC2)C
InChI=1S/C26H31NO3/c1-18(9-14-23-20(3)24(29)15-16-26(23,4)5)7-6-8-19(2)17-25(30)27-21-10-12-22(28)13-11-21/h6-14,17,28H,15-16H2,1-5H3,(H,27,30)/b8-6+,14-9+,18-7+,19-17+
NZVOGZATHCUFRC-KFJFTADJSA-N
CSID:9433268, http://www.chemspider.com/Chemical-Structure.9433268.html (accessed 16:14, May 21, 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) = 6.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.91 (Adapted Stein & Brown method) Melting Pt (deg C): 254.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.8E-014 (Modified Grain method) Subcooled liquid VP: 1.19E-011 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): 0.01242 log Kow used: 6.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.55322 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.633E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.27 (KowWin est) Log Kaw used: -13.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.302 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7033 Biowin2 (Non-Linear Model) : 0.2098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0705 (months ) Biowin4 (Primary Survey Model) : 3.3321 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0066 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8379 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): 1.59E-009 Pa (1.19E-011 mm Hg) Log Koa (Koawin est ): 19.302 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+003 Octanol/air (Koa) model: 4.92E+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 = 422.8533 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.212 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 Reaction With Nitrate Radicals May Be Important! 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 : 1.88E+005 Log Koc: 5.274 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 = 4.131 (BCF = 1.351e+004) log Kow used: 6.27 (estimated) Volatilization from Water: Henry LC: 2.27E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.194E+011 hours (2.164E+010 days) Half-Life from Model Lake : 5.666E+012 hours (2.361E+011 days) Removal In Wastewater Treatment: Total removal: 93.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.24 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 0.000627 0.483 1000 Water 1.92 1.44e+003 1000 Soil 45.4 2.88e+003 1000 Sediment 52.6 1.3e+004 0 Persistence Time: 5.39e+003 hr
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