Try beta.chemspider
Methyl 2-{[(6-amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)(pentyl)amino]methyl}-3-furoate
CCCCCN(Cc1c(cco1)C(=O)OC)c2c(n(c(=O)[nH]c2=O)CCCC)N
InChI=1S/C20H30N4O5/c1-4-6-8-10-23(13-15-14(9-12-29-15)19(26)28-3)16-17(21)24(11-7-5-2)20(27)22-18(16)25/h9,12H,4-8,10-11,13,21H2,1-3H3,(H,22,25,27)
CAFGTKYVXOBWBM-UHFFFAOYSA-N
CSID:17118119, http://www.chemspider.com/Chemical-Structure.17118119.html (accessed 14:38, Jun 11, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.58 (Adapted Stein & Brown method) Melting Pt (deg C): 275.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-014 (Modified Grain method) Subcooled liquid VP: 8.6E-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): 9.464 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 438.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.308E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -13.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.274 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8936 Biowin2 (Non-Linear Model) : 0.9800 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8074 (weeks ) Biowin4 (Primary Survey Model) : 3.7837 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1029 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7801 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): 1.15E-009 Pa (8.6E-012 mm Hg) Log Koa (Koawin est ): 16.274 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.62E+003 Octanol/air (Koa) model: 4.61E+003 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 = 144.3377 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.889 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! 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 : 1.494E+004 Log Koc: 4.174 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.063E-001 L/mol-sec Kb Half-Life at pH 8: 38.876 days Kb Half-Life at pH 7: 1.064 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.527 (BCF = 33.64) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 1.01E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.169E+012 hours (4.87E+010 days) Half-Life from Model Lake : 1.275E+013 hours (5.312E+011 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 0.00353 1.76 1000 Water 17.3 360 1000 Soil 82.5 720 1000 Sediment 0.236 3.24e+003 0 Persistence Time: 761 hr
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