Try beta.chemspider
- 1 of 1 defined stereocentres
1-(2,6-Difluorobenzyl)-5-(3-methoxyphenyl)-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-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)NC)C4=CC(=CC=C4)OC
InChI=1S/C28H27F2N3O3/c1-18-26(20-11-7-12-21(15-20)36-3)27(34)33(17-25(31-2)19-9-5-4-6-10-19)28(35)32(18)16-22-23(29)13-8-14-24(22)30/h4-15,25,31H,16-17H2,1-3H3/t25-/m0/s1
NUNVFFCNHYEXAC-VWLOTQADSA-N
CSID:9469777, http://www.chemspider.com/Chemical-Structure.9469777.html (accessed 11:34, 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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.38 (Adapted Stein & Brown method) Melting Pt (deg C): 279.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.25E-015 (Modified Grain method) Subcooled liquid VP: 5.35E-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): 0.0308 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0022409 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.62E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.732E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -15.724 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.904 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6926 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2874 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2908 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4031 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0774 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): 7.13E-010 Pa (5.35E-012 mm Hg) Log Koa (Koawin est ): 20.904 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.21E+003 Octanol/air (Koa) model: 1.97E+008 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 = 149.6321 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.858 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 : 6.003E+006 Log Koc: 6.778 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 = 3.286 (BCF = 1931) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 4.62E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.81E+014 hours (1.171E+013 days) Half-Life from Model Lake : 3.065E+015 hours (1.277E+014 days) Removal In Wastewater Treatment: Total removal: 82.65 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.94 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 2.09e-006 0.927 1000 Water 2.58 4.32e+003 1000 Soil 78.9 8.64e+003 1000 Sediment 18.5 3.89e+004 0 Persistence Time: 9.98e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight