Try beta.chemspider
7-Allyl-3,9-dimethyl-1-(1-naphthylmethyl)-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione
CC1=NN(c2nc3c(n2C1)c(=O)n(c(=O)n3C)CC=C)Cc4cccc5c4cccc5
InChI=1S/C23H22N6O2/c1-4-12-27-21(30)19-20(26(3)23(27)31)24-22-28(19)13-15(2)25-29(22)14-17-10-7-9-16-8-5-6-11-18(16)17/h4-11H,1,12-14H2,2-3H3
MVUOFJUUFCXMBC-UHFFFAOYSA-N
CSID:11164550, http://www.chemspider.com/Chemical-Structure.11164550.html (accessed 06:23, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.50 (Adapted Stein & Brown method) Melting Pt (deg C): 276.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-014 (Modified Grain method) Subcooled liquid VP: 8.13E-012 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): 9.986 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28641 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.57E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.482E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -13.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.539 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5502 Biowin2 (Non-Linear Model) : 0.0533 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2832 (weeks-months) Biowin4 (Primary Survey Model) : 3.2498 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4305 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3130 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): 1.08E-009 Pa (8.13E-012 mm Hg) Log Koa (Koawin est ): 16.539 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.77E+003 Octanol/air (Koa) model: 8.49E+003 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 = 120.2132 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.068 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.375000 E-17 cm3/molecule-sec Half-Life = 0.833 Days (at 7E11 mol/cm3) Half-Life = 20.003 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 : 4.142E+005 Log Koc: 5.617 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 = 1.461 (BCF = 28.91) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 4.57E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.608E+012 hours (1.087E+011 days) Half-Life from Model Lake : 2.845E+013 hours (1.186E+012 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 0.000761 1.93 1000 Water 13.8 900 1000 Soil 86 1.8e+003 1000 Sediment 0.208 8.1e+003 0 Persistence Time: 1.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight