Try beta.chemspider
- 2 of 2 defined stereocentres
N-Isopropyl-4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-(1-piperidinylmethyl)-3-pyrrolidinyl]methyl}benzamide
CC(C)N(C[C@@H]1CNC[C@H]1CN2CCCCC2)C(=O)c3ccc(c(c3)OCCCOC)OC
InChI=1S/C26H43N3O4/c1-20(2)29(19-23-17-27-16-22(23)18-28-11-6-5-7-12-28)26(30)21-9-10-24(32-4)25(15-21)33-14-8-13-31-3/h9-10,15,20,22-23,27H,5-8,11-14,16-19H2,1-4H3/t22-,23-/m0/s1
UZYZEAATVZTCKM-GOTSBHOMSA-N
CSID:10026199, http://www.chemspider.com/Chemical-Structure.10026199.html (accessed 01:57, May 4, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.60 (Adapted Stein & Brown method) Melting Pt (deg C): 239.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.79E-012 (Modified Grain method) Subcooled liquid VP: 9.85E-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): 5.465 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 226.33 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.324E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -17.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.826 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6029 Biowin2 (Non-Linear Model) : 0.2888 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7695 (months ) Biowin4 (Primary Survey Model) : 3.2869 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1914 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9322 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): 1.31E-007 Pa (9.85E-010 mm Hg) Log Koa (Koawin est ): 19.826 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.8 Octanol/air (Koa) model: 1.64E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 246.1793 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.521 Hrs 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 : 3.357E+004 Log Koc: 4.526 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 = 1.430 (BCF = 26.89) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 2.15E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.851E+015 hours (2.438E+014 days) Half-Life from Model Lake : 6.383E+016 hours (2.66E+015 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 1.64e-009 1.04 1000 Water 12.1 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 0.179 1.3e+004 0 Persistence Time: 2.56e+003 hr
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