Try beta.chemspider
- Double-bond stereo
3-(4-Bromophenyl)-4-[(E)-2-(5-nitro-2-furyl)vinyl]-1-phenyl-1H-pyrazole
c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)Br)/C=C/c4ccc(o4)[N+](=O)[O-]
InChI=1S/C21H14BrN3O3/c22-17-9-6-15(7-10-17)21-16(8-11-19-12-13-20(28-19)25(26)27)14-24(23-21)18-4-2-1-3-5-18/h1-14H/b11-8+
RVTNOYUIMNTHEE-DHZHZOJOSA-N
CSID:1136136, http://www.chemspider.com/Chemical-Structure.1136136.html (accessed 04:25, Jun 6, 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) = 6.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.23 (Adapted Stein & Brown method) Melting Pt (deg C): 235.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.17E-012 (Modified Grain method) Subcooled liquid VP: 1.52E-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): 0.003793 log Kow used: 6.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010276 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.71E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.236E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.20 (KowWin est) Log Kaw used: -11.819 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.019 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2526 Biowin2 (Non-Linear Model) : 0.0038 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9515 (months ) Biowin4 (Primary Survey Model) : 2.9613 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4956 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4520 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): 2.03E-007 Pa (1.52E-009 mm Hg) Log Koa (Koawin est ): 18.019 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.8 Octanol/air (Koa) model: 2.56E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.8230 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 94.4230 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.478 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.359 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.806E+006 Log Koc: 6.257 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 = 4.070 (BCF = 1.176e+004) log Kow used: 6.20 (estimated) Volatilization from Water: Henry LC: 3.71E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.296E+010 hours (1.373E+009 days) Half-Life from Model Lake : 3.596E+011 hours (1.498E+010 days) Removal In Wastewater Treatment: Total removal: 92.84 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.07 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 8.3e-005 1.26 1000 Water 1.99 1.44e+003 1000 Soil 47.6 2.88e+003 1000 Sediment 50.5 1.3e+004 0 Persistence Time: 5.51e+003 hr
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