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- Double-bond stereo
N,N-Dimethyl-4-[(E)-({1-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl}imino)methyl]aniline
CN(C)c1ccc(cc1)/C=N/C2=NN(CC2)c3cccc(c3)C(F)(F)F
InChI=1S/C19H19F3N4/c1-25(2)16-8-6-14(7-9-16)13-23-18-10-11-26(24-18)17-5-3-4-15(12-17)19(20,21)22/h3-9,12-13H,10-11H2,1-2H3/b23-13+
HOCGOCFHALUXPA-YDZHTSKRSA-N
CSID:3146810, http://www.chemspider.com/Chemical-Structure.3146810.html (accessed 05:42, Jun 1, 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) = 6.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.34 (Adapted Stein & Brown method) Melting Pt (deg C): 164.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-007 (Modified Grain method) Subcooled liquid VP: 4.16E-006 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): 0.02258 log Kow used: 6.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020098 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.49E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.192E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.29 (KowWin est) Log Kaw used: -5.736 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.026 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1497 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6350 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7654 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2964 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3683 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): 0.000555 Pa (4.16E-006 mm Hg) Log Koa (Koawin est ): 12.026 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00541 Octanol/air (Koa) model: 0.261 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.163 Mackay model : 0.302 Octanol/air (Koa) model: 0.954 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.2117 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.605 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.233 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.065E+006 Log Koc: 6.027 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 = 4.147 (BCF = 1.402e+004) log Kow used: 6.29 (estimated) Volatilization from Water: Henry LC: 4.49E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.476E+004 hours (1032 days) Half-Life from Model Lake : 2.702E+005 hours (1.126E+004 days) Removal In Wastewater Treatment: Total removal: 93.06 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.29 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 0.00532 1.21 1000 Water 1.19 4.32e+003 1000 Soil 45.1 8.64e+003 1000 Sediment 53.7 3.89e+004 0 Persistence Time: 9.87e+003 hr
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