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- Double-bond stereo
(5E)-5-Benzylidene-9-phenyl-3-[(E)-phenyldiazenyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-amine
n2c/5c(c(n3nc(c(/N=N/c1ccccc1)c23)N)c4ccccc4)CCCC\5=C\c6ccccc6
InChI=1S/C29H24N6/c30-28-26(33-32-23-16-8-3-9-17-23)29-31-25-22(19-20-11-4-1-5-12-20)15-10-18-24(25)27(35(29)34-28)21-13-6-2-7-14-21/h1-9,11-14,16-17,19H,10,15,18H2,(H2,30,34)/b22-19+,33-32+
KGUMIJZUSMECNC-NDVPVXIVSA-N
CSID:9320028, http://www.chemspider.com/Chemical-Structure.9320028.html (accessed 20:08, Jun 5, 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) = 7.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.01 (Adapted Stein & Brown method) Melting Pt (deg C): 285.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-015 (Modified Grain method) Subcooled liquid VP: 2.33E-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): 0.000132 log Kow used: 7.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0056398 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.361E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.70 (KowWin est) Log Kaw used: -15.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.890 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4936 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7461 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9740 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7365 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6540 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): 3.11E-010 Pa (2.33E-012 mm Hg) Log Koa (Koawin est ): 22.890 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.66E+003 Octanol/air (Koa) model: 1.91E+010 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 = 242.9336 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.528 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 163.799988 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.075 Min 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 : 7.105E+006 Log Koc: 6.852 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 = 1.000 (BCF = 10) log Kow used: 7.70 (estimated) Volatilization from Water: Henry LC: 1.58E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.918E+013 hours (3.299E+012 days) Half-Life from Model Lake : 8.638E+014 hours (3.599E+013 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 1.12e-005 0.145 1000 Water 0.603 4.32e+003 1000 Soil 52.6 8.64e+003 1000 Sediment 46.8 3.89e+004 0 Persistence Time: 1.48e+004 hr
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