Try beta.chemspider
- 1 of 1 defined stereocentres
1-[(2S)-1-Ethyl-2-pyrrolidinyl]-N-{2-[(2-fluorobenzyl)oxy]-3-methoxybenzyl}methanamine
CCN1CCC[C@H]1CNCc2cccc(c2OCc3ccccc3F)OC
InChI=1S/C22H29FN2O2/c1-3-25-13-7-10-19(25)15-24-14-17-9-6-12-21(26-2)22(17)27-16-18-8-4-5-11-20(18)23/h4-6,8-9,11-12,19,24H,3,7,10,13-16H2,1-2H3/t19-/m0/s1
VWZSBFYGZBKDQS-IBGZPJMESA-N
CSID:878620, http://www.chemspider.com/Chemical-Structure.878620.html (accessed 08:41, Aug 1, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.47 (Adapted Stein & Brown method) Melting Pt (deg C): 185.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-008 (Modified Grain method) Subcooled liquid VP: 5.68E-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): 15.31 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.494 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.842E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -10.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.980 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0274 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6225 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2333 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0777 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8159 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): 7.57E-005 Pa (5.68E-007 mm Hg) Log Koa (Koawin est ): 14.980 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0396 Octanol/air (Koa) model: 234 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.589 Mackay model : 0.76 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 239.0632 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.537 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.674 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.592E+005 Log Koc: 5.748 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 = 2.436 (BCF = 273) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 3.01E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.754E+009 hours (1.564E+008 days) Half-Life from Model Lake : 4.095E+010 hours (1.706E+009 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 1.48e-006 1.07 1000 Water 3.98 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 2.05 3.89e+004 0 Persistence Time: 8.17e+003 hr
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