7-Chloro-1-(2,4-dichlorophenyl)-N-(1-piperidinyl)-1,4,5,6-tetrahydrobenzo[6,7]cyclohepta[1,2-c]pyrazole-3-carboxamide
C1CCN(CC1)NC(=O)C2=NN(C3=C2CCCC4=C3C=CC=C4Cl)C5=C(C=C(C=C5)Cl)Cl
InChI=1S/C24H23Cl3N4O/c25-15-10-11-21(20(27)14-15)31-23-17-7-5-9-19(26)16(17)6-4-8-18(23)22(28-31)24(32)29-30-12-2-1-3-13-30/h5,7,9-11,14H,1-4,6,8,12-13H2,(H,29,32)
CNFNNKXYJJHGKA-UHFFFAOYSA-N
CSID:9751546, http://www.chemspider.com/Chemical-Structure.9751546.html (accessed 17:22, 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) = 6.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.44 (Adapted Stein & Brown method) Melting Pt (deg C): 276.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-014 (Modified Grain method) Subcooled liquid VP: 8.16E-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): 0.001541 log Kow used: 6.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.45055 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 : 1.87E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.772E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.71 (KowWin est) Log Kaw used: -15.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.827 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0928 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4555 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6412 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.9791 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4519 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): 1.09E-009 Pa (8.16E-012 mm Hg) Log Koa (Koawin est ): 21.827 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.76E+003 Octanol/air (Koa) model: 1.65E+009 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 = 155.4978 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.825 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.209741 E-17 cm3/molecule-sec Half-Life = 0.124 Days (at 7E11 mol/cm3) Half-Life = 2.986 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 : 1.769E+006 Log Koc: 6.248 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 = 4.468 (BCF = 2.94e+004) log Kow used: 6.71 (estimated) Volatilization from Water: Henry LC: 1.87E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.929E+013 hours (2.887E+012 days) Half-Life from Model Lake : 7.559E+014 hours (3.15E+013 days) Removal In Wastewater Treatment: Total removal: 93.66 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.89 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 3.75e-006 1.06 1000 Water 0.726 4.32e+003 1000 Soil 54.4 8.64e+003 1000 Sediment 44.8 3.89e+004 0 Persistence Time: 1.45e+004 hr
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