Try beta.chemspider
- 2 of 2 defined stereocentres
(2R)-N~1~-[(2S)-3,3-Dimethyl-1-(methylamino)-1-oxo-2-butanyl]-N~4~-hydroxy-2-[4-(4-propylphenoxy)butyl]succinamide
CCCC1=CC=C(C=C1)OCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChI=1S/C24H39N3O5/c1-6-9-17-11-13-19(14-12-17)32-15-8-7-10-18(16-20(28)27-31)22(29)26-21(23(30)25-5)24(2,3)4/h11-14,18,21,31H,6-10,15-16H2,1-5H3,(H,25,30)(H,26,29)(H,27,28)/t18-,21-/m1/s1
BOCBQLXXKQDYBE-WIYYLYMNSA-N
CSID:8179446, http://www.chemspider.com/Chemical-Structure.8179446.html (accessed 22:28, May 15, 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) = 3.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 722.53 (Adapted Stein & Brown method) Melting Pt (deg C): 316.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.17E-021 (Modified Grain method) Subcooled liquid VP: 1.75E-017 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): 2.327 log Kow used: 3.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 502.57 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.49E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.331E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.29 (KowWin est) Log Kaw used: -18.460 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.750 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9565 Biowin2 (Non-Linear Model) : 0.9573 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7521 (months ) Biowin4 (Primary Survey Model) : 3.4651 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0651 Biowin6 (MITI Non-Linear Model): 0.0158 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5330 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): 2.33E-015 Pa (1.75E-017 mm Hg) Log Koa (Koawin est ): 21.750 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E+009 Octanol/air (Koa) model: 1.38E+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 = 80.1943 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.601 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 : 1.402E+006 Log Koc: 6.147 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 = 1.833 (BCF = 68.02) log Kow used: 3.29 (estimated) Volatilization from Water: Henry LC: 8.49E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.462E+017 hours (6.093E+015 days) Half-Life from Model Lake : 1.595E+018 hours (6.647E+016 days) Removal In Wastewater Treatment: Total removal: 9.07 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.91 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 0.005 3.2 1000 Water 9.95 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.505 1.3e+004 0 Persistence Time: 2.67e+003 hr
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