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N'-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-3-(4-methylphenyl)propyl]-N,N-dimethyl-1,3-propanediamine
Cc1ccc(cc1)C(CCNCCCN(C)C)C2CCOC(C2)(C)C
InChI=1S/C22H38N2O/c1-18-7-9-19(10-8-18)21(11-14-23-13-6-15-24(4)5)20-12-16-25-22(2,3)17-20/h7-10,20-21,23H,6,11-17H2,1-5H3
DJFIHPNECOPQER-UHFFFAOYSA-N
CSID:4155192, http://www.chemspider.com/Chemical-Structure.4155192.html (accessed 22:05, Apr 28, 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.54 (Adapted Stein & Brown method) Melting Pt (deg C): 150.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-007 (Modified Grain method) Subcooled liquid VP: 5.15E-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): 3.137 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.12E-012 atm-m3/mole Group Method: 7.39E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.954E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -9.479 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.539 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1092 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8325 (months ) Biowin4 (Primary Survey Model) : 2.8028 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0836 Biowin6 (MITI Non-Linear Model): 0.0115 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9967 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): 0.000687 Pa (5.15E-006 mm Hg) Log Koa (Koawin est ): 14.539 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00437 Octanol/air (Koa) model: 84.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.136 Mackay model : 0.259 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 195.2159 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.657 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.198 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.123E+005 Log Koc: 5.051 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 = 3.199 (BCF = 1581) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 8.12E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.342E+008 hours (5.593E+006 days) Half-Life from Model Lake : 1.464E+009 hours (6.101E+007 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.83 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 3.68e-005 1.31 1000 Water 5.92 1.44e+003 1000 Soil 73.5 2.88e+003 1000 Sediment 20.6 1.3e+004 0 Persistence Time: 3.57e+003 hr
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