Try beta.chemspider
- 3 of 3 defined stereocentres
(3R,4S)-3-Ethyl-4-(2-{[(2R)-1-hydroxy-4-methyl-2-pentanyl]amino}-2-oxoethyl)-N-(3-methoxyphenyl)-1-piperidinecarboxamide
CC[C@H]1CN(CC[C@H]1CC(=O)N[C@H](CC(C)C)CO)C(=O)Nc2cccc(c2)OC
InChI=1S/C23H37N3O4/c1-5-17-14-26(23(29)25-19-7-6-8-21(13-19)30-4)10-9-18(17)12-22(28)24-20(15-27)11-16(2)3/h6-8,13,16-18,20,27H,5,9-12,14-15H2,1-4H3,(H,24,28)(H,25,29)/t17-,18-,20+/m0/s1
XBEVSBUYALCNNT-CMKODMSKSA-N
CSID:10086862, http://www.chemspider.com/Chemical-Structure.10086862.html (accessed 17:47, May 23, 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) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.41 (Adapted Stein & Brown method) Melting Pt (deg C): 267.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.02E-017 (Modified Grain method) Subcooled liquid VP: 4.14E-014 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): 2.534 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.657 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.97E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.965E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -18.545 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.015 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0486 Biowin2 (Non-Linear Model) : 0.9572 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3196 (weeks-months) Biowin4 (Primary Survey Model) : 3.6544 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1618 Biowin6 (MITI Non-Linear Model): 0.0209 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6299 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): 5.52E-012 Pa (4.14E-014 mm Hg) Log Koa (Koawin est ): 22.015 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.43E+005 Octanol/air (Koa) model: 2.54E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 255.7257 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.502 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1623 Log Koc: 3.210 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 = 1.319 (BCF = 20.86) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 6.97E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.721E+017 hours (7.169E+015 days) Half-Life from Model Lake : 1.877E+018 hours (7.821E+016 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 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 2.07e-006 1 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.787 8.1e+003 0 Persistence Time: 1.84e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight