Try beta.chemspider
- 2 of 2 defined stereocentres
(2S)-2-(Diphenylphosphino)-N-[(1R)-2-hydroxy-1-phenylethyl]-N-methylpropanamide
O=C(N([C@H](c1ccccc1)CO)C)[C@@H](P(c2ccccc2)c3ccccc3)C
InChI=1S/C24H26NO2P/c1-19(24(27)25(2)23(18-26)20-12-6-3-7-13-20)28(21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,19,23,26H,18H2,1-2H3/t19-,23-/m0/s1
PEUGESYAUMRYDM-CVDCTZTESA-N
CSID:9340723, http://www.chemspider.com/Chemical-Structure.9340723.html (accessed 00:54, Jul 6, 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) = 3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.50 (Adapted Stein & Brown method) Melting Pt (deg C): 221.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-013 (Modified Grain method) Subcooled liquid VP: 2.32E-011 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): 3.122 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.485 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.36E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.036E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (KowWin est) Log Kaw used: -15.862 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.422 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3143 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5059 (weeks-months) Biowin4 (Primary Survey Model) : 3.6325 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0516 Biowin6 (MITI Non-Linear Model): 0.0115 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6419 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): 3.09E-009 Pa (2.32E-011 mm Hg) Log Koa (Koawin est ): 19.422 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 970 Octanol/air (Koa) model: 6.49E+006 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 = 40.0129 E-12 cm3/molecule-sec Half-Life = 0.267 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.208 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 : 1.958E+005 Log Koc: 5.292 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 = 1.395 (BCF = 24.83) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 3.36E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.448E+014 hours (1.436E+013 days) Half-Life from Model Lake : 3.761E+015 hours (1.567E+014 days) Removal In Wastewater Treatment: Total removal: 14.47 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.27 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 1.39e-006 6.42 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.962 8.1e+003 0 Persistence Time: 1.85e+003 hr
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