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- Double-bond stereo
1-{(7E)-7-[4-(Dimethylamino)benzylidene]-3-[4-(dimethylamino)phenyl]-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl}ethanone
CC(=O)N1C(C2CCC/C(=C\c3ccc(cc3)N(C)C)/C2=N1)c4ccc(cc4)N(C)C
InChI=1S/C26H32N4O/c1-18(31)30-26(20-11-15-23(16-12-20)29(4)5)24-8-6-7-21(25(24)27-30)17-19-9-13-22(14-10-19)28(2)3/h9-17,24,26H,6-8H2,1-5H3/b21-17+
FNGUDYDAOXIEBE-HEHNFIMWSA-N
CSID:4797696, http://www.chemspider.com/Chemical-Structure.4797696.html (accessed 16:59, May 13, 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) = 5.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.56 (Adapted Stein & Brown method) Melting Pt (deg C): 230.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-011 (Modified Grain method) Subcooled liquid VP: 2.86E-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): 0.02227 log Kow used: 5.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11509 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.62E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.332E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.90 (KowWin est) Log Kaw used: -11.639 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.539 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1387 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7690 (months ) Biowin4 (Primary Survey Model) : 2.6707 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5610 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8360 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): 3.81E-007 Pa (2.86E-009 mm Hg) Log Koa (Koawin est ): 17.539 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.87 Octanol/air (Koa) model: 8.49E+004 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 = 319.6080 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.095 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 2.033E+006 Log Koc: 6.308 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 = 3.840 (BCF = 6919) log Kow used: 5.90 (estimated) Volatilization from Water: Henry LC: 5.62E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.126E+010 hours (8.86E+008 days) Half-Life from Model Lake : 2.32E+011 hours (9.665E+009 days) Removal In Wastewater Treatment: Total removal: 91.68 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.91 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 7.13e-005 0.574 1000 Water 2.66 1.44e+003 1000 Soil 51.9 2.88e+003 1000 Sediment 45.4 1.3e+004 0 Persistence Time: 5.04e+003 hr
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