Try beta.chemspider
2-({1-[(1-Benzyl-1H-tetrazol-5-yl)methyl]-4-piperidinyl}amino)-5,6,7,8-tetrahydro-4(1H)-quinazolinone
c1ccc(cc1)Cn2c(nnn2)CN3CCC(CC3)Nc4[nH]c5c(c(=O)n4)CCCC5
InChI=1S/C22H28N8O/c31-21-18-8-4-5-9-19(18)24-22(25-21)23-17-10-12-29(13-11-17)15-20-26-27-28-30(20)14-16-6-2-1-3-7-16/h1-3,6-7,17H,4-5,8-15H2,(H2,23,24,25,31)
WEOVKUGVKWMDTO-UHFFFAOYSA-N
CSID:1197999, http://www.chemspider.com/Chemical-Structure.1197999.html (accessed 06:34, 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) = 1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 677.32 (Adapted Stein & Brown method) Melting Pt (deg C): 295.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.56E-016 (Modified Grain method) Subcooled liquid VP: 6.74E-013 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): 241.5 log Kow used: 1.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4336e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.503E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4702 Biowin2 (Non-Linear Model) : 0.0327 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0371 (months ) Biowin4 (Primary Survey Model) : 2.9579 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5238 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4331 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): 8.99E-011 Pa (6.74E-013 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.34E+004 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 286.4274 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.887 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 7.22E+007 Log Koc: 7.859 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 = 0.180 (BCF = 1.512) log Kow used: 1.14 (estimated) Volatilization from Water: Henry LC: 1.5E-018 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 7.988E+014 hours (3.328E+013 days) Half-Life from Model Lake : 8.714E+015 hours (3.631E+014 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 4.48e-005 0.722 1000 Water 41.3 1.44e+003 1000 Soil 58.6 2.88e+003 1000 Sediment 0.0915 1.3e+004 0 Persistence Time: 1.33e+003 hr
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