Try beta.chemspider
- 1 of 1 defined stereocentres
3-[(2R)-2-Amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[2-(trifluoromethyl)benzyl]-2,4(1H,3H)-pyrimidinedione
CC1=C(C(=O)N(C(=O)N1CC2=CC=CC=C2C(F)(F)F)C[C@@H](C3=CC=CC=C3)N)C4=CC=CC=C4F
InChI=1S/C27H23F4N3O2/c1-17-24(20-12-6-8-14-22(20)28)25(35)34(16-23(32)18-9-3-2-4-10-18)26(36)33(17)15-19-11-5-7-13-21(19)27(29,30)31/h2-14,23H,15-16,32H2,1H3/t23-/m0/s1
IZNBWXWHHUUBTB-QHCPKHFHSA-N
CSID:9619748, http://www.chemspider.com/Chemical-Structure.9619748.html (accessed 12:44, Apr 26, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.28 (Adapted Stein & Brown method) Melting Pt (deg C): 270.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.65E-014 (Modified Grain method) Subcooled liquid VP: 1.81E-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): 0.01845 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00014646 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.295E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -13.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.355 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5378 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2263 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9172 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5739 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0369 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): 2.41E-009 Pa (1.81E-011 mm Hg) Log Koa (Koawin est ): 19.355 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+003 Octanol/air (Koa) model: 5.56E+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 = 61.8633 E-12 cm3/molecule-sec Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.075 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 2.56E+007 Log Koc: 7.408 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 = 3.452 (BCF = 2831) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 2.65E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.928E+012 hours (2.053E+011 days) Half-Life from Model Lake : 5.376E+013 hours (2.24E+012 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 3.12e-005 1.36 1000 Water 2.18 4.32e+003 1000 Soil 73.6 8.64e+003 1000 Sediment 24.2 3.89e+004 0 Persistence Time: 1.07e+004 hr
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