Try beta.chemspider
- Double-bond stereo
7-[3-(Allyloxy)-2-hydroxypropyl]-1,3-dimethyl-8-{(2E)-2-[(2E)-3-(5-nitro-2-furyl)-2-propen-1-ylidene]hydrazino}-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)n(c1=O)C)n(c(n2)N/N=C/C=C/c3ccc(o3)[N+](=O)[O-])CC(COCC=C)O
InChI=1S/C20H23N7O7/c1-4-10-33-12-13(28)11-26-16-17(24(2)20(30)25(3)18(16)29)22-19(26)23-21-9-5-6-14-7-8-15(34-14)27(31)32/h4-9,13,28H,1,10-12H2,2-3H3,(H,22,23)/b6-5+,21-9+
VWQGRKDEJMHHJU-HSJOVKCPSA-N
CSID:18480401, http://www.chemspider.com/Chemical-Structure.18480401.html (accessed 04:57, Jun 1, 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) = 0.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 729.31 (Adapted Stein & Brown method) Melting Pt (deg C): 319.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.02E-021 (Modified Grain method) Subcooled liquid VP: 1.05E-017 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): 82.22 log Kow used: 0.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 299.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Vinyl/Allyl Ethers Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.76E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.804E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.84 (KowWin est) Log Kaw used: -21.499 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.339 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0285 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1346 (months ) Biowin4 (Primary Survey Model) : 3.1760 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6262 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4738 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): 1.4E-015 Pa (1.05E-017 mm Hg) Log Koa (Koawin est ): 22.339 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E+009 Octanol/air (Koa) model: 5.36E+009 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 = 151.7806 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 159.3806 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.846 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.805 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 8.025000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 14.849999 E-17 cm3/molecule-sec [Trans-] Half-Life = 3.427 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.852 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 53.72 Log Koc: 1.730 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: 0.84 (estimated) Volatilization from Water: Henry LC: 7.76E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.642E+020 hours (6.84E+018 days) Half-Life from Model Lake : 1.791E+021 hours (7.462E+019 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.84e-005 1.13 1000 Water 45 1.44e+003 1000 Soil 55 2.88e+003 1000 Sediment 0.0935 1.3e+004 0 Persistence Time: 1.25e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight