- 2 of 2 defined stereocentres
1-{[(2S,3S)-3-(2-Chlorophenyl)-2-(4-fluorophenyl)-2-oxiranyl]methyl}-1H-1,2,4-triazole
C1=CC=C(C(=C1)[C@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17+/m0/s1
ZMYFCFLJBGAQRS-DLBZAZTESA-N
CSID:9242615, http://www.chemspider.com/Chemical-Structure.9242615.html (accessed 17:24, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.47 Log Kow (Exper. database match) = 3.44 Exper. Ref: Tomlin,C (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.44 (Adapted Stein & Brown method) Melting Pt (deg C): 172.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-007 (Modified Grain method) MP (exp database): 136.2 deg C Subcooled liquid VP: 3.7E-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): 9.457 log Kow used: 3.44 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 6.63 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.038 mg/L Wat Sol (Exper. database match) = 6.63 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.98E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.289E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (exp database) Log Kaw used: -7.789 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.229 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9331 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6361 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0569 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0544 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0529 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): 0.000493 Pa (3.7E-006 mm Hg) Log Koa (Koawin est ): 11.229 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00608 Octanol/air (Koa) model: 0.0416 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.18 Mackay model : 0.327 Octanol/air (Koa) model: 0.769 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.7781 E-12 cm3/molecule-sec Half-Life = 1.218 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.622 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.254 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.033E+005 Log Koc: 5.308 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.354E+005 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 3.174E+004 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 51.191 seconds [cis-isomer] Ka Half-Life at pH 7: 3.640 minutes [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.949 (BCF = 88.88) log Kow used: 3.44 (expkow database) Volatilization from Water: Henry LC: 3.98E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.671E+006 hours (1.113E+005 days) Half-Life from Model Lake : 2.914E+007 hours (1.214E+006 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 0.000802 29.2 1000 Water 4.97 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.457 3.89e+004 0 Persistence Time: 7.47e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight