Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-2-[Bis(3,5-dimethylphenyl)methyl]pyrrolidine
Cc1cc(cc(c1)C(c2cc(cc(c2)C)C)[C@H]3CCCN3)C
InChI=1S/C21H27N/c1-14-8-15(2)11-18(10-14)21(20-6-5-7-22-20)19-12-16(3)9-17(4)13-19/h8-13,20-22H,5-7H2,1-4H3/t20-/m1/s1
PHKHWUVAUXBNPC-HXUWFJFHSA-N
CSID:17345673, http://www.chemspider.com/Chemical-Structure.17345673.html (accessed 16:00, May 11, 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) = 6.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.49 (Adapted Stein & Brown method) Melting Pt (deg C): 148.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.02E-007 (Modified Grain method) Subcooled liquid VP: 7.23E-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): 0.7942 log Kow used: 6.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1832 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.954E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.13 (KowWin est) Log Kaw used: -5.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.298 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0350 Biowin2 (Non-Linear Model) : 0.9446 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2009 (months ) Biowin4 (Primary Survey Model) : 3.1250 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1494 Biowin6 (MITI Non-Linear Model): 0.0311 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4483 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): 0.000964 Pa (7.23E-006 mm Hg) Log Koa (Koawin est ): 11.298 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00311 Octanol/air (Koa) model: 0.0488 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.101 Mackay model : 0.199 Octanol/air (Koa) model: 0.796 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.0996 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.828 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.15 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.36E+005 Log Koc: 5.971 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 = 4.020 (BCF = 1.048e+004) log Kow used: 6.13 (estimated) Volatilization from Water: Henry LC: 1.66E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6044 hours (251.8 days) Half-Life from Model Lake : 6.608E+004 hours (2753 days) Removal In Wastewater Treatment: Total removal: 92.64 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.86 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 0.0187 1.66 1000 Water 2.63 1.44e+003 1000 Soil 36 2.88e+003 1000 Sediment 61.4 1.3e+004 0 Persistence Time: 3.99e+003 hr
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