- Double-bond stereo
- 1 of 1 defined stereocentres
2-Methyl-2-propanyl [(2R,3E)-4-cyano-3-hydroxy-1-(4-hydroxyphenyl)-4-(pentafluorophenyl)-3-buten-2-yl]carbamate
CC(C)(C)OC(=O)N[C@H](Cc1ccc(cc1)O)/C(=C(\C#N)/c2c(c(c(c(c2F)F)F)F)F)/O
InChI=1S/C22H19F5N2O4/c1-22(2,3)33-21(32)29-13(8-10-4-6-11(30)7-5-10)20(31)12(9-28)14-15(23)17(25)19(27)18(26)16(14)24/h4-7,13,30-31H,8H2,1-3H3,(H,29,32)/b20-12-/t13-/m1/s1
LCEIXSJAVRCMAW-UAAGNOOKSA-N
CSID:2272377, http://www.chemspider.com/Chemical-Structure.2272377.html (accessed 10:20, Dec 6, 2023)
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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.22 (Adapted Stein & Brown method) Melting Pt (deg C): 228.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-013 (Modified Grain method) Subcooled liquid VP: 1.78E-011 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): 0.2527 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.32 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Allylic/Vinyl Nitriles Phenols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.890E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -17.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.747 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -2.9945 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): -0.0748 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3120 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3515 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1927 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): 2.37E-009 Pa (1.78E-011 mm Hg) Log Koa (Koawin est ): 21.747 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E+003 Octanol/air (Koa) model: 1.37E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.1408 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.582 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.682500 E-17 cm3/molecule-sec Half-Life = 1.679 Days (at 7E11 mol/cm3) Half-Life = 40.299 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.227E+005 Log Koc: 5.348 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.867 (BCF = 736.6) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 1.87E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.791E+015 hours (2.829E+014 days) Half-Life from Model Lake : 7.408E+016 hours (3.087E+015 days) Removal In Wastewater Treatment: Total removal: 62.65 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.08 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 2.18e-008 2.93 1000 Water 3.43 4.32e+003 1000 Soil 89.4 8.64e+003 1000 Sediment 7.13 3.89e+004 0 Persistence Time: 8.75e+003 hr
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