Try beta.chemspider
2-[4-Amino-2,6-dioxo-5-(1-piperidinyl)-3-propyl-3,6-dihydro-1(2H)-pyrimidinyl]-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CCCn1c(c(c(=O)n(c1=O)CC(=O)Nc2cccc(c2)S(=O)(=O)N(C)C)N3CCCCC3)N
InChI=1S/C22H32N6O5S/c1-4-11-27-20(23)19(26-12-6-5-7-13-26)21(30)28(22(27)31)15-18(29)24-16-9-8-10-17(14-16)34(32,33)25(2)3/h8-10,14H,4-7,11-13,15,23H2,1-3H3,(H,24,29)
JJVFAATVZBABIA-UHFFFAOYSA-N
CSID:4029400, http://www.chemspider.com/Chemical-Structure.4029400.html (accessed 05:08, May 13, 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) = 1.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 765.87 (Adapted Stein & Brown method) Melting Pt (deg C): 336.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.03E-019 (Modified Grain method) Subcooled liquid VP: 2.79E-015 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): 88.72 log Kow used: 1.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4387.2 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 : 6.75E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.866E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.12 (KowWin est) Log Kaw used: -19.559 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.679 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6718 Biowin2 (Non-Linear Model) : 0.0826 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8260 (months ) Biowin4 (Primary Survey Model) : 3.0977 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3973 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7719 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): 3.72E-013 Pa (2.79E-015 mm Hg) Log Koa (Koawin est ): 20.679 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.06E+006 Octanol/air (Koa) model: 1.17E+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 = 137.0057 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.937 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 5720 Log Koc: 3.757 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 = 0.160 (BCF = 1.447) log Kow used: 1.12 (estimated) Volatilization from Water: Henry LC: 6.75E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.925E+018 hours (8.021E+016 days) Half-Life from Model Lake : 2.1E+019 hours (8.751E+017 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 6.44e-006 1.85 1000 Water 41.6 1.44e+003 1000 Soil 58.3 2.88e+003 1000 Sediment 0.0917 1.3e+004 0 Persistence Time: 1.32e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight