Try beta.chemspider
- Double-bond stereo
1,3-Dimethyl-8-[(2E)-2-(4-methylbenzylidene)hydrazino]-7-(1-naphthylmethyl)-3,7-dihydro-1H-purine-2,6-dione
Cc1ccc(cc1)/C=N/Nc2nc3c(n2Cc4cccc5c4cccc5)c(=O)n(c(=O)n3C)C
InChI=1S/C26H24N6O2/c1-17-11-13-18(14-12-17)15-27-29-25-28-23-22(24(33)31(3)26(34)30(23)2)32(25)16-20-9-6-8-19-7-4-5-10-21(19)20/h4-15H,16H2,1-3H3,(H,28,29)/b27-15+
LUNYIDMMDSDDCF-JFLMPSFJSA-N
CSID:5263491, http://www.chemspider.com/Chemical-Structure.5263491.html (accessed 03:46, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 731.74 (Adapted Stein & Brown method) Melting Pt (deg C): 320.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-017 (Modified Grain method) Subcooled liquid VP: 2.34E-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): 0.1155 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0017215 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 : 2.38E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.568E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -15.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.802 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5868 Biowin2 (Non-Linear Model) : 0.0552 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1243 (months ) Biowin4 (Primary Survey Model) : 3.1263 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5669 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7188 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): 3.12E-012 Pa (2.34E-014 mm Hg) Log Koa (Koawin est ): 19.802 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.62E+005 Octanol/air (Koa) model: 1.56E+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 = 100.9234 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.272 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 : 1.777E+005 Log Koc: 5.250 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 = 2.992 (BCF = 981.9) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 2.38E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.233E+013 hours (2.18E+012 days) Half-Life from Model Lake : 5.709E+014 hours (2.379E+013 days) Removal In Wastewater Treatment: Total removal: 69.95 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.33 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 0.00818 2.54 1000 Water 7.38 1.44e+003 1000 Soil 78.5 2.88e+003 1000 Sediment 14.1 1.3e+004 0 Persistence Time: 3.02e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight