Try beta.chemspider
4-{Bis[4-(2,5-dimethyl-1-pyrrolidinyl)phenyl]methyl}-N,N-dimethylaniline
CC1CCC(N1c2ccc(cc2)C(c3ccc(cc3)N4C(CCC4C)C)c5ccc(cc5)N(C)C)C
InChI=1S/C33H43N3/c1-23-7-8-24(2)35(23)31-19-13-28(14-20-31)33(27-11-17-30(18-12-27)34(5)6)29-15-21-32(22-16-29)36-25(3)9-10-26(36)4/h11-26,33H,7-10H2,1-6H3
RHJKHIILUHHRCJ-UHFFFAOYSA-N
CSID:191202, http://www.chemspider.com/Chemical-Structure.191202.html (accessed 06:08, May 15, 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) = 9.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.73 (Adapted Stein & Brown method) Melting Pt (deg C): 241.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.3E-012 (Modified Grain method) Subcooled liquid VP: 7.26E-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): 1.051e-005 log Kow used: 9.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3286e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.990E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.31 (KowWin est) Log Kaw used: -7.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.233 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0429 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2954 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2202 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7555 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.4147 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): 9.68E-008 Pa (7.26E-010 mm Hg) Log Koa (Koawin est ): 17.233 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 31 Octanol/air (Koa) model: 4.2E+004 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 = 265.5668 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.999 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.067E+008 Log Koc: 8.315 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 = 1.646 (BCF = 44.27) log Kow used: 9.31 (estimated) Volatilization from Water: Henry LC: 2.92E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.401E+006 hours (1.834E+005 days) Half-Life from Model Lake : 4.801E+007 hours (2E+006 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00405 0.967 1000 Water 0.742 4.32e+003 1000 Soil 40 8.64e+003 1000 Sediment 59.3 3.89e+004 0 Persistence Time: 1.08e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight