Try beta.chemspider
- Double-bond stereo
2,3,5,6-Tetrafluoro-4-(methoxymethyl)benzyl 3-[(1E)-2-cyano-1-propen-1-yl]-2,2-dimethylcyclopropanecarboxylate
C\C(=C/C2C(C(=O)OCc1c(F)c(F)c(COC)c(F)c1F)C2(C)C)C#N
InChI=1S/C19H19F4NO3/c1-9(6-24)5-12-13(19(12,2)3)18(25)27-8-11-16(22)14(20)10(7-26-4)15(21)17(11)23/h5,12-13H,7-8H2,1-4H3/b9-5+
DPJITPZADZSLBP-WEVVVXLNSA-N
CSID:19642737, http://www.chemspider.com/Chemical-Structure.19642737.html (accessed 01:16, Apr 25, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.96 (Adapted Stein & Brown method) Melting Pt (deg C): 149.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.26E-007 (Modified Grain method) Subcooled liquid VP: 7.88E-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): 0.2441 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.612 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.849E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -7.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.650 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -2.7260 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.5569 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3462 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0410 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0889 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): 0.00105 Pa (7.88E-006 mm Hg) Log Koa (Koawin est ): 11.650 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00286 Octanol/air (Koa) model: 0.11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0935 Mackay model : 0.186 Octanol/air (Koa) model: 0.898 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.5281 E-12 cm3/molecule-sec Half-Life = 0.455 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.455 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.369687 E-17 cm3/molecule-sec Half-Life = 3.100 Days (at 7E11 mol/cm3) Half-Life = 74.398 Hrs Fraction sorbed to airborne particulates (phi): 0.14 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.029E+004 Log Koc: 4.013 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.021E-002 L/mol-sec Kb Half-Life at pH 8: 199.518 days Kb Half-Life at pH 7: 5.463 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.188 (BCF = 15.41) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 2.13E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.396E+005 hours (2.248E+004 days) Half-Life from Model Lake : 5.887E+006 hours (2.453E+005 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 0.00357 9.52 1000 Water 3.57 4.32e+003 1000 Soil 89.7 8.64e+003 1000 Sediment 6.74 3.89e+004 0 Persistence Time: 8.41e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight