- Double-bond stereo
4-{(2E)-2-[(2Z)-2-Chloro-3-(4-nitrophenyl)-2-propen-1-ylidene]hydrazino}quinazoline
c1ccc2c(c1)c(ncn2)N/N=C/C(=C/c3ccc(cc3)[N+](=O)[O-])/Cl
InChI=1S/C17H12ClN5O2/c18-13(9-12-5-7-14(8-6-12)23(24)25)10-21-22-17-15-3-1-2-4-16(15)19-11-20-17/h1-11H,(H,19,20,22)/b13-9-,21-10+
IJNRKTVOIKUGPC-IVUQYSQLSA-N
CSID:20520952, http://www.chemspider.com/Chemical-Structure.20520952.html (accessed 19:37, Apr 19, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.21 (Adapted Stein & Brown method) Melting Pt (deg C): 212.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-010 (Modified Grain method) Subcooled liquid VP: 2.87E-008 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): 2.985 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.374 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.49E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.585E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -11.736 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.136 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1627 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0746 (months ) Biowin4 (Primary Survey Model) : 3.1283 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4973 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4909 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): 3.83E-006 Pa (2.87E-008 mm Hg) Log Koa (Koawin est ): 15.136 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.784 Octanol/air (Koa) model: 336 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.1733 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.000 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.951950 E-17 cm3/molecule-sec Half-Life = 0.587 Days (at 7E11 mol/cm3) Half-Life = 14.091 Hrs Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.999E+005 Log Koc: 5.477 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 = 1.919 (BCF = 82.91) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 4.49E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.453E+010 hours (1.022E+009 days) Half-Life from Model Lake : 2.676E+011 hours (1.115E+010 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 9.61e-006 3.12 1000 Water 9.4 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.629 1.3e+004 0 Persistence Time: 2.81e+003 hr
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