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N,N'-Di(adamantan-2-yl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
C1C2CC3CC1CC(C2)C3Nc4c(nc5c(n4)non5)NC6C7CC8CC(C7)CC6C8
InChI=1S/C24H32N6O/c1-11-3-15-5-12(1)6-16(4-11)19(15)25-21-22(28-24-23(27-21)29-31-30-24)26-20-17-7-13-2-14(9-17)10-18(20)8-13/h11-20H,1-10H2,(H,25,27,29)(H,26,28,30)
SQHXWUWLIYVVLR-UHFFFAOYSA-N
CSID:2393554, http://www.chemspider.com/Chemical-Structure.2393554.html (accessed 06:08, 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) = 6.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.97 (Adapted Stein & Brown method) Melting Pt (deg C): 228.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-011 (Modified Grain method) Subcooled liquid VP: 3.54E-009 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): 0.00303 log Kow used: 6.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6553 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.26E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.164E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.88 (KowWin est) Log Kaw used: -12.528 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.408 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0798 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9999 (months ) Biowin4 (Primary Survey Model) : 3.0242 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5327 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5252 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): 4.72E-007 Pa (3.54E-009 mm Hg) Log Koa (Koawin est ): 19.408 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.36 Octanol/air (Koa) model: 6.28E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 297.6026 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.877 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.434E+005 Log Koc: 5.157 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 = 4.599 (BCF = 3.968e+004) log Kow used: 6.88 (estimated) Volatilization from Water: Henry LC: 7.26E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.654E+011 hours (6.891E+009 days) Half-Life from Model Lake : 1.804E+012 hours (7.517E+010 days) Removal In Wastewater Treatment: Total removal: 93.78 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.01 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 6.21e-006 0.863 1000 Water 1.34 1.44e+003 1000 Soil 43.4 2.88e+003 1000 Sediment 55.3 1.3e+004 0 Persistence Time: 6.07e+003 hr
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