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4-{4-[4-Chloro-2-(2-methyl-2-propanyl)phenoxy]butyl}-2,6-dimethylmorpholine
CC1CN(CC(O1)C)CCCCOc2ccc(cc2C(C)(C)C)Cl
InChI=1S/C20H32ClNO2/c1-15-13-22(14-16(2)24-15)10-6-7-11-23-19-9-8-17(21)12-18(19)20(3,4)5/h8-9,12,15-16H,6-7,10-11,13-14H2,1-5H3
HVDDKMIHPYAPGZ-UHFFFAOYSA-N
CSID:2207428, http://www.chemspider.com/Chemical-Structure.2207428.html (accessed 02:18, Jul 2, 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) = 5.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.20 (Adapted Stein & Brown method) Melting Pt (deg C): 151.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-007 (Modified Grain method) Subcooled liquid VP: 9.19E-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): 0.7259 log Kow used: 5.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1729 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.54E-009 atm-m3/mole Group Method: 7.73E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.028E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.76 (KowWin est) Log Kaw used: -6.457 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.217 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2080 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6767 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7977 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1336 Biowin6 (MITI Non-Linear Model): 0.0086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7958 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): 0.00123 Pa (9.19E-006 mm Hg) Log Koa (Koawin est ): 12.217 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00245 Octanol/air (Koa) model: 0.405 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0812 Mackay model : 0.164 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.9740 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.867 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.123 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.122E+004 Log Koc: 4.327 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 = 3.732 (BCF = 5394) log Kow used: 5.76 (estimated) Volatilization from Water: Henry LC: 7.73E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.425E+005 hours (5937 days) Half-Life from Model Lake : 1.555E+006 hours (6.478E+004 days) Removal In Wastewater Treatment: Total removal: 90.80 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.04 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 0.00488 1.73 1000 Water 1.8 4.32e+003 1000 Soil 58.7 8.64e+003 1000 Sediment 39.5 3.89e+004 0 Persistence Time: 9.72e+003 hr
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