Try beta.chemspider
- Double-bond stereo
(2Z)-2-[4-(4-Bromophenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)acrylonitrile
c1cc(ccc1/C=C(/C#N)\c2nc(cs2)c3ccc(cc3)Br)Cl
InChI=1S/C18H10BrClN2S/c19-15-5-3-13(4-6-15)17-11-23-18(22-17)14(10-21)9-12-1-7-16(20)8-2-12/h1-9,11H/b14-9-
UNSLMRLGJFYJDV-ZROIWOOFSA-N
CSID:4655543, http://www.chemspider.com/Chemical-Structure.4655543.html (accessed 02:19, Jul 8, 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): 511.22 (Adapted Stein & Brown method) Melting Pt (deg C): 217.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-010 (Modified Grain method) Subcooled liquid VP: 1.43E-008 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): 0.01483 log Kow used: 5.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.073458 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.45E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.455E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.90 (KowWin est) Log Kaw used: -9.740 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.640 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5705 Biowin2 (Non-Linear Model) : 0.1487 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8865 (months ) Biowin4 (Primary Survey Model) : 2.8841 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1582 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4986 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): 1.91E-006 Pa (1.43E-008 mm Hg) Log Koa (Koawin est ): 15.640 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.57 Octanol/air (Koa) model: 1.07E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.8491 E-12 cm3/molecule-sec Half-Life = 0.599 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.191 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.260000 E-17 cm3/molecule-sec Half-Life = 0.910 Days (at 7E11 mol/cm3) Half-Life = 21.829 Hrs Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.775E+005 Log Koc: 5.831 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 = 3.844 (BCF = 6977) log Kow used: 5.90 (estimated) Volatilization from Water: Henry LC: 4.45E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.637E+008 hours (1.099E+007 days) Half-Life from Model Lake : 2.877E+009 hours (1.199E+008 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 0.00107 8.67 1000 Water 2.66 1.44e+003 1000 Soil 51.9 2.88e+003 1000 Sediment 45.4 1.3e+004 0 Persistence Time: 5.03e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight