Try beta.chemspider
2,2',2'',2'''-[Pyrimido[5,4-d]pyrimidine-2,4,6,8-tetrayltetrakis(methylimino)]tetraethanol
CN(CCO)c1c2c(c(nc(n2)N(C)CCO)N(C)CCO)nc(n1)N(C)CCO
InChI=1S/C18H32N8O4/c1-23(5-9-27)15-13-14(20-17(21-15)25(3)7-11-29)16(24(2)6-10-28)22-18(19-13)26(4)8-12-30/h27-30H,5-12H2,1-4H3
CWTIUCOKGMDEAZ-UHFFFAOYSA-N
CSID:91653, http://www.chemspider.com/Chemical-Structure.91653.html (accessed 05:49, 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) = 0.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.30 (Adapted Stein & Brown method) Melting Pt (deg C): 276.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.73E-019 (Modified Grain method) Subcooled liquid VP: 4.63E-016 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): 102 log Kow used: 0.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16305 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.233E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.02 (KowWin est) Log Kaw used: -20.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3593 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8817 (months ) Biowin4 (Primary Survey Model) : 2.6011 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1514 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0426 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): 6.17E-014 Pa (4.63E-016 mm Hg) Log Koa (Koawin est ): 20.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.86E+007 Octanol/air (Koa) model: 3.24E+007 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 = 264.4388 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.122 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 200.4 Log Koc: 2.302 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 = 0.500 (BCF = 3.162) log Kow used: 0.02 (estimated) Volatilization from Water: Henry LC: 1.94E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.218E+018 hours (2.591E+017 days) Half-Life from Model Lake : 6.783E+019 hours (2.826E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 8.43e-006 0.971 1000 Water 48.7 1.44e+003 1000 Soil 51.2 2.88e+003 1000 Sediment 0.0957 1.3e+004 0 Persistence Time: 1.18e+003 hr
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