Try beta.chemspider
- Double-bond stereo
(2E)-1-(Adamantan-1-yl)-3-[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]-2-propen-1-one
Cc1ccc(cc1)c2c(cn(n2)c3ccccc3)/C=C/C(=O)C45CC6CC(C4)CC(C6)C5
InChI=1S/C29H30N2O/c1-20-7-9-24(10-8-20)28-25(19-31(30-28)26-5-3-2-4-6-26)11-12-27(32)29-16-21-13-22(17-29)15-23(14-21)18-29/h2-12,19,21-23H,13-18H2,1H3/b12-11+
CGHCUUYJBXCCHO-VAWYXSNFSA-N
CSID:4746375, http://www.chemspider.com/Chemical-Structure.4746375.html (accessed 04:44, 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) = 7.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.25 (Adapted Stein & Brown method) Melting Pt (deg C): 239.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.25E-012 (Modified Grain method) Subcooled liquid VP: 8.93E-010 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): 0.001439 log Kow used: 7.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.0485e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.642E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.25 (KowWin est) Log Kaw used: -10.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.205 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5520 Biowin2 (Non-Linear Model) : 0.0578 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9779 (months ) Biowin4 (Primary Survey Model) : 2.9988 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0679 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7467 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): 1.19E-007 Pa (8.93E-010 mm Hg) Log Koa (Koawin est ): 18.205 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.2 Octanol/air (Koa) model: 3.94E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.1256 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 117.9656 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.155 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.088 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 4.935E+006 Log Koc: 6.693 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 = 4.474 (BCF = 2.978e+004) log Kow used: 7.25 (estimated) Volatilization from Water: Henry LC: 2.71E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.441E+009 hours (1.85E+008 days) Half-Life from Model Lake : 4.845E+010 hours (2.019E+009 days) Removal In Wastewater Treatment: Total removal: 93.93 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.15 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 0.000908 2.12 1000 Water 1.24 1.44e+003 1000 Soil 42.1 2.88e+003 1000 Sediment 56.6 1.3e+004 0 Persistence Time: 6.08e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight