Try beta.chemspider
- 2 of 2 defined stereocentres
(2R)-3-Methyl-N-[(R)-(4-methylphenyl)(phenyl)methyl]-2-phenylbutanamide
Cc1ccc(cc1)[C@@H](c2ccccc2)NC(=O)[C@@H](c3ccccc3)C(C)C
InChI=1S/C25H27NO/c1-18(2)23(20-10-6-4-7-11-20)25(27)26-24(21-12-8-5-9-13-21)22-16-14-19(3)15-17-22/h4-18,23-24H,1-3H3,(H,26,27)/t23-,24-/m1/s1
KLZOEACHXMZNNH-DNQXCXABSA-N
CSID:1503872, http://www.chemspider.com/Chemical-Structure.1503872.html (accessed 03:35, Jun 5, 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) = 6.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.28 (Adapted Stein & Brown method) Melting Pt (deg C): 217.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-010 (Modified Grain method) Subcooled liquid VP: 1.42E-008 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): 0.02683 log Kow used: 6.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019244 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.34E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.174E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.23 (KowWin est) Log Kaw used: -8.865 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1530 Biowin2 (Non-Linear Model) : 0.9954 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2493 (months ) Biowin4 (Primary Survey Model) : 3.4101 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1376 Biowin6 (MITI Non-Linear Model): 0.0115 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3765 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): 1.89E-006 Pa (1.42E-008 mm Hg) Log Koa (Koawin est ): 15.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.58 Octanol/air (Koa) model: 305 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.6576 E-12 cm3/molecule-sec Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.320 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.28E+006 Log Koc: 6.631 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 = 4.095 (BCF = 1.245e+004) log Kow used: 6.23 (estimated) Volatilization from Water: Henry LC: 3.34E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.314E+007 hours (1.381E+006 days) Half-Life from Model Lake : 3.616E+008 hours (1.507E+007 days) Removal In Wastewater Treatment: Total removal: 92.92 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.15 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 0.00652 6.64 1000 Water 1.98 1.44e+003 1000 Soil 46.1 2.88e+003 1000 Sediment 51.9 1.3e+004 0 Persistence Time: 5.38e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight