- Double-bond stereo
1-[(5Z)-5-(2,6-Dioxo-1,3-dipropyl-1,2,3,6-tetrahydro-8H-purin-8-ylidene)-1-methyl-2,5-dihydro-1H-pyrazol-3-yl]-3-(3-methoxyphenyl)urea
O=C(Nc1cccc(OC)c1)N/C4=C/C(=C\2/N=C\3/N(C(=O)N(C(=O)C/3=N/2)CCC)CCC)N(N4)C
InChI=1S/C23H28N8O4/c1-5-10-30-20-18(21(32)31(11-6-2)23(30)34)26-19(27-20)16-13-17(28-29(16)3)25-22(33)24-14-8-7-9-15(12-14)35-4/h7-9,12-13,28H,5-6,10-11H2,1-4H3,(H2,24,25,33)/b19-16-
REQMQVGEFVQKNB-MNDPQUGUSA-N
CSID:8414362, http://www.chemspider.com/Chemical-Structure.8414362.html (accessed 16:37, Mar 28, 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) = 2.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 739.52 (Adapted Stein & Brown method) Melting Pt (deg C): 324.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.99E-018 (Modified Grain method) Subcooled liquid VP: 1.44E-014 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): 10.08 log Kow used: 2.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.4442 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.757E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.31 (KowWin est) Log Kaw used: -20.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.232 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6507 Biowin2 (Non-Linear Model) : 0.1727 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0791 (months ) Biowin4 (Primary Survey Model) : 3.2316 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6568 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3445 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): 1.92E-012 Pa (1.44E-014 mm Hg) Log Koa (Koawin est ): 23.232 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56E+006 Octanol/air (Koa) model: 4.19E+010 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 = 302.3085 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.474 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 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 : 4.363E+004 Log Koc: 4.640 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 = 1.082 (BCF = 12.07) log Kow used: 2.31 (estimated) Volatilization from Water: Henry LC: 2.93E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.38E+019 hours (1.825E+018 days) Half-Life from Model Lake : 4.779E+020 hours (1.991E+019 days) Removal In Wastewater Treatment: Total removal: 2.66 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.56 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 2.98e-008 0.828 1000 Water 17.3 1.44e+003 1000 Soil 82.6 2.88e+003 1000 Sediment 0.106 1.3e+004 0 Persistence Time: 2.2e+003 hr
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