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1-(2,4-Dimethylphenoxy)-3-[(2,4,4-trimethyl-2-pentanyl)amino]-2-propanol
Cc1ccc(c(c1)C)OCC(CNC(C)(C)CC(C)(C)C)O
InChI=1S/C19H33NO2/c1-14-8-9-17(15(2)10-14)22-12-16(21)11-20-19(6,7)13-18(3,4)5/h8-10,16,20-21H,11-13H2,1-7H3
SEPJUGHASWFWPQ-UHFFFAOYSA-N
CSID:3628167, http://www.chemspider.com/Chemical-Structure.3628167.html (accessed 05:18, Apr 27, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.60 (Adapted Stein & Brown method) Melting Pt (deg C): 133.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.58E-008 (Modified Grain method) Subcooled liquid VP: 6.83E-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): 8.604 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76.324 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.11E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.624E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -8.775 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.595 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7871 Biowin2 (Non-Linear Model) : 0.6956 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0720 (months ) Biowin4 (Primary Survey Model) : 3.2100 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5295 Biowin6 (MITI Non-Linear Model): 0.2227 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8599 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): 9.11E-005 Pa (6.83E-007 mm Hg) Log Koa (Koawin est ): 13.595 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0329 Octanol/air (Koa) model: 9.66 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.543 Mackay model : 0.725 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.9406 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.019 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.634 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3320 Log Koc: 3.521 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 = 2.364 (BCF = 231) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 4.11E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.498E+007 hours (1.041E+006 days) Half-Life from Model Lake : 2.725E+008 hours (1.135E+007 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 0.000397 2.04 1000 Water 6.83 1.44e+003 1000 Soil 79.2 2.88e+003 1000 Sediment 14 1.3e+004 0 Persistence Time: 3.3e+003 hr
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