- 3 of 3 defined stereocentres
(2S,3S,5R)-2-(3,5-Difluorophenyl)-3,5-dimethyl-2-morpholinol
C[C@@H]1CO[C@]([C@@H](N1)C)(c2cc(cc(c2)F)F)O
InChI=1S/C12H15F2NO2/c1-7-6-17-12(16,8(2)15-7)9-3-10(13)5-11(14)4-9/h3-5,7-8,15-16H,6H2,1-2H3/t7-,8+,12-/m1/s1
OZGPVYJHWWPEFT-RGNHYFCHSA-N
CSID:54816, http://www.chemspider.com/Chemical-Structure.54816.html (accessed 07:00, Mar 29, 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) = 2.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 320.67 (Adapted Stein & Brown method) Melting Pt (deg C): 110.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.18E-006 (Modified Grain method) Subcooled liquid VP: 3.56E-005 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): 841.2 log Kow used: 2.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0213e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.08E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.971E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.92 (KowWin est) Log Kaw used: -10.481 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.401 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.3657 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6514 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4038 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1957 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0647 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): 0.00475 Pa (3.56E-005 mm Hg) Log Koa (Koawin est ): 13.401 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000632 Octanol/air (Koa) model: 6.18 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0223 Mackay model : 0.0481 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.5167 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0352 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 63.06 Log Koc: 1.800 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 = 1.549 (BCF = 35.39) log Kow used: 2.92 (estimated) Volatilization from Water: Henry LC: 8.08E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.13E+009 hours (4.709E+007 days) Half-Life from Model Lake : 1.233E+010 hours (5.137E+008 days) Removal In Wastewater Treatment: Total removal: 5.06 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.95 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 1.81e-006 1.26 1000 Water 7.41 4.32e+003 1000 Soil 92.4 8.64e+003 1000 Sediment 0.171 3.89e+004 0 Persistence Time: 6.24e+003 hr
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