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4-(2-Methyl-2-propanyl)-N-(3,4,5-trimethoxybenzyl)cyclohexanamine
CC(C)(C)C1CCC(CC1)NCc2cc(c(c(c2)OC)OC)OC
InChI=1S/C20H33NO3/c1-20(2,3)15-7-9-16(10-8-15)21-13-14-11-17(22-4)19(24-6)18(12-14)23-5/h11-12,15-16,21H,7-10,13H2,1-6H3
BOVJJQPAOBLYFB-UHFFFAOYSA-N
CSID:2122869, http://www.chemspider.com/Chemical-Structure.2122869.html (accessed 14:57, May 13, 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) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.00 (Adapted Stein & Brown method) Melting Pt (deg C): 146.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.78E-007 (Modified Grain method) Subcooled liquid VP: 9.83E-006 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): 3.433 log Kow used: 5.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7807 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.432E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.10 (KowWin est) Log Kaw used: -7.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.293 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9535 Biowin2 (Non-Linear Model) : 0.9876 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0957 (months ) Biowin4 (Primary Survey Model) : 3.4849 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4677 Biowin6 (MITI Non-Linear Model): 0.1036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1364 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): 0.00131 Pa (9.83E-006 mm Hg) Log Koa (Koawin est ): 12.293 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00229 Octanol/air (Koa) model: 0.482 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0764 Mackay model : 0.155 Octanol/air (Koa) model: 0.975 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 311.2349 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.744 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.78E+004 Log Koc: 4.444 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 = 3.224 (BCF = 1673) log Kow used: 5.10 (estimated) Volatilization from Water: Henry LC: 1.57E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.831E+005 hours (2.846E+004 days) Half-Life from Model Lake : 7.452E+006 hours (3.105E+005 days) Removal In Wastewater Treatment: Total removal: 80.63 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.94 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 0.00468 0.825 1000 Water 6.44 1.44e+003 1000 Soil 69.1 2.88e+003 1000 Sediment 24.4 1.3e+004 0 Persistence Time: 3.13e+003 hr
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