Try beta.chemspider
3-Benzyl-1',3'-dimethyl-8-nitro-2,3,4,4a-tetrahydro-1H,2'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione
CN1C(=O)C2(Cc3cc(ccc3N4C2CN(CC4)Cc5ccccc5)[N+](=O)[O-])C(=O)N(C1=O)C
InChI=1S/C24H25N5O5/c1-25-21(30)24(22(31)26(2)23(25)32)13-17-12-18(29(33)34)8-9-19(17)28-11-10-27(15-20(24)28)14-16-6-4-3-5-7-16/h3-9,12,20H,10-11,13-15H2,1-2H3
YPKAFVXLYXTZST-UHFFFAOYSA-N
CSID:4073155, http://www.chemspider.com/Chemical-Structure.4073155.html (accessed 00:49, May 17, 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) = 2.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 716.87 (Adapted Stein & Brown method) Melting Pt (deg C): 313.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-017 (Modified Grain method) Subcooled liquid VP: 5.89E-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): 4.78 log Kow used: 2.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9596 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.89E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.261E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.36 (KowWin est) Log Kaw used: -20.799 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.159 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1898 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2308 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2776 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.9296 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0160 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): 7.85E-012 Pa (5.89E-014 mm Hg) Log Koa (Koawin est ): 23.159 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.82E+005 Octanol/air (Koa) model: 3.54E+010 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 = 227.2038 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.565 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 : 2.71E+004 Log Koc: 4.433 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 = 1.120 (BCF = 13.18) log Kow used: 2.36 (estimated) Volatilization from Water: Henry LC: 3.89E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.24E+019 hours (1.35E+018 days) Half-Life from Model Lake : 3.535E+020 hours (1.473E+019 days) Removal In Wastewater Treatment: Total removal: 2.76 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.66 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 4.76e-009 1.13 1000 Water 14.8 4.32e+003 1000 Soil 85.1 8.64e+003 1000 Sediment 0.103 3.89e+004 0 Persistence Time: 4.17e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight