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- Double-bond stereo
(8E)-7-(2,3-Dihydroxypropyl)-3-methyl-8-{(2Z)-[1-(4-nitrophenyl)ethylidene]hydrazono}-3,7,8,9-tetrahydro-1H-purine-2,6-dione
C/C(=N/N=c/1\[nH]c2c(n1CC(CO)O)c(nc(=O)n2C)O)/c3ccc(cc3)N(=O)=O
InChI=1S/C17H19N7O6/c1-9(10-3-5-11(6-4-10)24(29)30)20-21-16-18-14-13(23(16)7-12(26)8-25)15(27)19-17(28)22(14)2/h3-6,12,25-26H,7-8H2,1-2H3,(H,18,21)(H,19,27,28)/b20-9-
NPFIXZWZKHHJOZ-UKWGHVSLSA-N
CSID:21337593, http://www.chemspider.com/Chemical-Structure.21337593.html (accessed 02:08, May 29, 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) = -0.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.88 (Adapted Stein & Brown method) Melting Pt (deg C): 284.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-019 (Modified Grain method) Subcooled liquid VP: 1.24E-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): 103.9 log Kow used: -0.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.774E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5613 Biowin2 (Non-Linear Model) : 0.0395 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4272 (weeks-months) Biowin4 (Primary Survey Model) : 3.3961 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3130 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2328 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): 1.65E-014 Pa (1.24E-016 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81E+008 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.6593 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.819 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 : 4426 Log Koc: 3.646 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: -0.40 (estimated) Volatilization from Water: Henry LC: 8.77E-022 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.363E+018 hours (5.68E+016 days) Half-Life from Model Lake : 1.487E+019 hours (6.196E+017 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 0.00018 1.64 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
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