Try beta.chemspider
1-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-3-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)guanidine
Cc1cc(=O)[nH]c(n1)NC(=N)NCCc2c[nH]c3c2cc(cc3)OC
InChI=1S/C17H20N6O2/c1-10-7-15(24)22-17(21-10)23-16(18)19-6-5-11-9-20-14-4-3-12(25-2)8-13(11)14/h3-4,7-9,20H,5-6H2,1-2H3,(H4,18,19,21,22,23,24)
SKYHHQDTDLNUDR-UHFFFAOYSA-N
CSID:12211471, http://www.chemspider.com/Chemical-Structure.12211471.html (accessed 09:35, May 4, 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) = 1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.85 (Adapted Stein & Brown method) Melting Pt (deg C): 289.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-015 (Modified Grain method) Subcooled liquid VP: 1.45E-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): 752.3 log Kow used: 1.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41478 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.942E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.14 (KowWin est) Log Kaw used: -22.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.358 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9822 Biowin2 (Non-Linear Model) : 0.9757 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2598 (weeks-months) Biowin4 (Primary Survey Model) : 3.5707 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0549 Biowin6 (MITI Non-Linear Model): 0.0142 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2640 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): 1.93E-010 Pa (1.45E-012 mm Hg) Log Koa (Koawin est ): 23.358 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E+004 Octanol/air (Koa) model: 5.6E+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 = 362.5475 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.242 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 8.978E+004 Log Koc: 4.953 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 = 0.178 (BCF = 1.506) log Kow used: 1.14 (estimated) Volatilization from Water: Henry LC: 1.48E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.299E+020 hours (3.041E+019 days) Half-Life from Model Lake : 7.962E+021 hours (3.318E+020 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 2.43e-011 0.688 1000 Water 38.9 900 1000 Soil 61 1.8e+003 1000 Sediment 0.085 8.1e+003 0 Persistence Time: 1.08e+003 hr
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