- Double-bond stereo
- 3 of 3 defined stereocentres
(S)-Cyano(4-fluoro-3-phenoxyphenyl)methyl (1R,3S)-3-[(1Z)-3-butoxy-3-oxo-1-propen-1-yl]-2,2-dimethylcyclopropanecarboxylate
CCCCOC(=O)/C=C\[C@H]1[C@H](C1(C)C)C(=O)O[C@H](C#N)c2ccc(c(c2)Oc3ccccc3)F
InChI=1S/C27H28FNO5/c1-4-5-15-32-24(30)14-12-20-25(27(20,2)3)26(31)34-23(17-29)18-11-13-21(28)22(16-18)33-19-9-7-6-8-10-19/h6-14,16,20,23,25H,4-5,15H2,1-3H3/b14-12-/t20-,23+,25-/m0/s1
AOFGOCLQHJEKSW-QYGIKRBDSA-N
CSID:4946430, http://www.chemspider.com/Chemical-Structure.4946430.html (accessed 18:10, Apr 19, 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) = 5.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.60 (Adapted Stein & Brown method) Melting Pt (deg C): 31.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.18E-008 (Modified Grain method) Subcooled liquid VP: 7.12E-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): 0.006892 log Kow used: 5.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010525 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.24E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.493E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.82 (KowWin est) Log Kaw used: -6.593 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.413 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5558 Biowin2 (Non-Linear Model) : 0.9447 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0116 (months ) Biowin4 (Primary Survey Model) : 3.7799 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6093 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0352 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): 9.49E-006 Pa (7.12E-008 mm Hg) Log Koa (Koawin est ): 12.413 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.316 Octanol/air (Koa) model: 0.635 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.919 Mackay model : 0.962 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.9760 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 35.6360 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.892 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.602 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.961E+005 Log Koc: 5.292 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.362E-002 L/mol-sec Kb Half-Life at pH 8: 1.612 years Kb Half-Life at pH 7: 16.125 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.133 (BCF = 135.7) log Kow used: 5.82 (estimated) Volatilization from Water: Henry LC: 6.24E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.024E+005 hours (8435 days) Half-Life from Model Lake : 2.209E+006 hours (9.203E+004 days) Removal In Wastewater Treatment: Total removal: 91.21 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.45 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 0.0495 6.71 1000 Water 3.38 1.44e+003 1000 Soil 45.7 2.88e+003 1000 Sediment 50.9 1.3e+004 0 Persistence Time: 3.95e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight