Try beta.chemspider
- 1 of 1 defined stereocentres
3-[(2R)-2-Amino-2-phenylethyl]-5-(2-chlorophenyl)-1-(2,6-difluorobenzyl)-6-methyl-2,4(1H,3H)-pyrimidinedione
CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)F)C[C@@H](C3=CC=CC=C3)N)C4=CC=CC=C4Cl
InChI=1S/C26H22ClF2N3O2/c1-16-24(18-10-5-6-11-20(18)27)25(33)32(15-23(30)17-8-3-2-4-9-17)26(34)31(16)14-19-21(28)12-7-13-22(19)29/h2-13,23H,14-15,30H2,1H3/t23-/m0/s1
WSRSSHAEJAAIGD-QHCPKHFHSA-N
CSID:9343406, http://www.chemspider.com/Chemical-Structure.9343406.html (accessed 19:17, May 21, 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) = 5.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.89 (Adapted Stein & Brown method) Melting Pt (deg C): 276.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-014 (Modified Grain method) Subcooled liquid VP: 8.44E-012 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): 0.02927 log Kow used: 5.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0013443 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 : 2.63E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.120E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.27 (KowWin est) Log Kaw used: -14.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.239 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0024 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1601 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0622 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5644 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3437 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): 1.13E-009 Pa (8.44E-012 mm Hg) Log Koa (Koawin est ): 20.239 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.67E+003 Octanol/air (Koa) model: 4.26E+007 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 = 86.6101 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.482 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 : 9.605E+006 Log Koc: 6.983 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 = 3.361 (BCF = 2296) log Kow used: 5.27 (estimated) Volatilization from Water: Henry LC: 2.63E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.887E+013 hours (2.036E+012 days) Half-Life from Model Lake : 5.331E+014 hours (2.221E+013 days) Removal In Wastewater Treatment: Total removal: 84.60 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.87 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 7.17e-006 1.2 1000 Water 2.41 4.32e+003 1000 Soil 76.6 8.64e+003 1000 Sediment 20.9 3.89e+004 0 Persistence Time: 1.03e+004 hr
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