Try beta.chemspider
1',3'-Dimethyl-15,16-dihydro-2'H,4bH,6H,7H-spiro[pyrido[1'',2'':1',2']pyrimido[5',4':5,6]pyrido[2,1-a]isoquinoline-5,5'-pyrimidine]-2',4',6',7(1'H,3'H)-tetrone
CN1C(=O)C2(Cc3c(nc4ccccn4c3=O)N5C2c6ccccc6CC5)C(=O)N(C1=O)C
InChI=1S/C24H21N5O4/c1-26-21(31)24(22(32)27(2)23(26)33)13-16-19(25-17-9-5-6-11-28(17)20(16)30)29-12-10-14-7-3-4-8-15(14)18(24)29/h3-9,11,18H,10,12-13H2,1-2H3
SUNHHZBPRHZEJC-UHFFFAOYSA-N
CSID:579370, http://www.chemspider.com/Chemical-Structure.579370.html (accessed 07:01, Apr 25, 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) = -0.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 739.57 (Adapted Stein & Brown method) Melting Pt (deg C): 324.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.97E-018 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 2804 log Kow used: -0.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 55.194 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 : 1.34E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.242E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.27 (KowWin est) Log Kaw used: -20.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.991 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4121 Biowin2 (Non-Linear Model) : 0.0186 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6232 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9034 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4653 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3046 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): 1.92E-012 Pa (1.44E-014 mm Hg) Log Koa (Koawin est ): 19.991 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56E+006 Octanol/air (Koa) model: 2.4E+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 = 179.2026 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.716 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.910000 E-17 cm3/molecule-sec Half-Life = 0.394 Days (at 7E11 mol/cm3) Half-Life = 9.452 Hrs 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 : 2.656E+005 Log Koc: 5.424 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: -0.27 (estimated) Volatilization from Water: Henry LC: 1.34E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.201E+018 hours (3.834E+017 days) Half-Life from Model Lake : 1.004E+020 hours (4.182E+018 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 1.98e-007 1.24 1000 Water 53.5 4.32e+003 1000 Soil 46.4 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.52e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight