N'-(3-Benzyl-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-yl)benzohydrazide
c1ccc(cc1)Cn2c(=O)c3c(nc2NNC(=O)c4ccccc4)-c5ccccc5CC36CCCCC6
InChI=1S/C31H30N4O2/c36-28(23-14-6-2-7-15-23)33-34-30-32-27-25-17-9-8-16-24(25)20-31(18-10-3-11-19-31)26(27)29(37)35(30)21-22-12-4-1-5-13-22/h1-2,4-9,12-17H,3,10-11,18-21H2,(H,32,34)(H,33,36)
KBFAZNZSSUQVIO-UHFFFAOYSA-N
CSID:1287915, http://www.chemspider.com/Chemical-Structure.1287915.html (accessed 19:11, Mar 28, 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) = 7.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 724.99 (Adapted Stein & Brown method) Melting Pt (deg C): 317.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-017 (Modified Grain method) Subcooled liquid VP: 3.56E-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): 0.0001628 log Kow used: 7.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24906 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.177E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.85 (KowWin est) Log Kaw used: -15.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.784 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8510 Biowin2 (Non-Linear Model) : 0.7659 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8178 (months ) Biowin4 (Primary Survey Model) : 3.1331 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8239 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6949 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): 4.75E-012 Pa (3.56E-014 mm Hg) Log Koa (Koawin est ): 23.784 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.32E+005 Octanol/air (Koa) model: 1.49E+011 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 = 129.8211 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.989 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 7.714E+007 Log Koc: 7.887 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 = 3.646 (BCF = 4429) log Kow used: 7.85 (estimated) Volatilization from Water: Henry LC: 2.85E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.55E+014 hours (1.896E+013 days) Half-Life from Model Lake : 4.964E+015 hours (2.068E+014 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.000386 1.72 1000 Water 1.17 1.44e+003 1000 Soil 42 2.88e+003 1000 Sediment 56.9 1.3e+004 0 Persistence Time: 6.18e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight