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- Double-bond stereo
8-[(2E)-2-Benzylidenehydrazino]-3-methyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione
O=C2N(c1nc(n(c1C(=O)N2)CCC(C)C)N/N=C/c3ccccc3)C
InChI=1S/C18H22N6O2/c1-12(2)9-10-24-14-15(23(3)18(26)21-16(14)25)20-17(24)22-19-11-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,20,22)(H,21,25,26)/b19-11+
DMTROXZKYPIMCX-YBFXNURJSA-N
CSID:7864610, http://www.chemspider.com/Chemical-Structure.7864610.html (accessed 00:50, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.13 (Adapted Stein & Brown method) Melting Pt (deg C): 286.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.96E-015 (Modified Grain method) Subcooled liquid VP: 2.32E-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): 14.66 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.574 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.86E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.416E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -12.802 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.842 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7069 Biowin2 (Non-Linear Model) : 0.4440 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4380 (weeks-months) Biowin4 (Primary Survey Model) : 3.3413 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2615 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2576 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): 3.09E-010 Pa (2.32E-012 mm Hg) Log Koa (Koawin est ): 15.842 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.7E+003 Octanol/air (Koa) model: 1.71E+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 = 49.4062 E-12 cm3/molecule-sec Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.598 Hrs 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 : 1841 Log Koc: 3.265 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 = 1.643 (BCF = 44) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 3.86E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.855E+011 hours (1.19E+010 days) Half-Life from Model Lake : 3.115E+012 hours (1.298E+011 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 0.0206 5.2 1000 Water 13.3 900 1000 Soil 86.3 1.8e+003 1000 Sediment 0.331 8.1e+003 0 Persistence Time: 1.67e+003 hr
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