- 3 of 3 defined stereocentres
N-{2-[(1R,3R)-3-{[(2R)-3-(2-Allylphenoxy)-2-hydroxypropyl]amino}-3-methylcyclohexyl]-2-propanyl}-2-bromoacetamide
C[C@]1(CCC[C@H](C1)C(C)(C)NC(=O)CBr)NC[C@H](COc2ccccc2CC=C)O
InChI=1S/C24H37BrN2O3/c1-5-9-18-10-6-7-12-21(18)30-17-20(28)16-26-24(4)13-8-11-19(14-24)23(2,3)27-22(29)15-25/h5-7,10,12,19-20,26,28H,1,8-9,11,13-17H2,2-4H3,(H,27,29)/t19-,20-,24-/m1/s1
RTYBGDQNUBLFSW-YOSAUDMPSA-N
CSID:5036039, http://www.chemspider.com/Chemical-Structure.5036039.html (accessed 12:08, Apr 18, 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.89 (Adapted Stein & Brown method) Melting Pt (deg C): 249.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-015 (Modified Grain method) Subcooled liquid VP: 6.77E-013 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): 0.04501 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.574 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.463E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -16.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.284 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8136 Biowin2 (Non-Linear Model) : 0.0185 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7371 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2683 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2139 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0444 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): 9.03E-011 Pa (6.77E-013 mm Hg) Log Koa (Koawin est ): 21.284 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.32E+004 Octanol/air (Koa) model: 4.72E+008 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 = 159.9974 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.802 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 1.328E+004 Log Koc: 4.123 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 = 2.545 (BCF = 350.9) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 1.46E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.799E+014 hours (3.666E+013 days) Half-Life from Model Lake : 9.599E+015 hours (4E+014 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.83 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 4.56e-006 1.5 1000 Water 2.8 4.32e+003 1000 Soil 81.7 8.64e+003 1000 Sediment 15.5 3.89e+004 0 Persistence Time: 9.63e+003 hr
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