Try beta.chemspider
6-[(4-Iodobenzyl)(propyl)amino]-7-methyl-5,6,7,8-tetrahydro-1,4-naphthalenediol
Ic1ccc(cc1)CN(CCC)C3C(Cc2c(c(O)ccc2O)C3)C
InChI=1S/C21H26INO2/c1-3-10-23(13-15-4-6-16(22)7-5-15)19-12-18-17(11-14(19)2)20(24)8-9-21(18)25/h4-9,14,19,24-25H,3,10-13H2,1-2H3
AXXRBONODMMQTB-UHFFFAOYSA-N
CSID:8044108, http://www.chemspider.com/Chemical-Structure.8044108.html (accessed 02:10, Apr 30, 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) = 6.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.65 (Adapted Stein & Brown method) Melting Pt (deg C): 214.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.04E-012 (Modified Grain method) Subcooled liquid VP: 4.24E-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): 0.2975 log Kow used: 6.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.72056 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.065E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.18 (KowWin est) Log Kaw used: -13.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0903 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8651 (months ) Biowin4 (Primary Survey Model) : 2.7238 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.9643 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9291 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): 5.65E-008 Pa (4.24E-010 mm Hg) Log Koa (Koawin est ): 19.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 53.1 Octanol/air (Koa) model: 7.57E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.7201 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.673 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.23E+006 Log Koc: 6.626 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 = 4.060 (BCF = 1.148e+004) log Kow used: 6.18 (estimated) Volatilization from Water: Henry LC: 1.2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.037E+012 hours (4.319E+010 days) Half-Life from Model Lake : 1.131E+013 hours (4.712E+011 days) Removal In Wastewater Treatment: Total removal: 92.79 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.01 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 8.81e-006 1.35 1000 Water 2.02 1.44e+003 1000 Soil 47.9 2.88e+003 1000 Sediment 50.1 1.3e+004 0 Persistence Time: 5.5e+003 hr
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