Try beta.chemspider
- 2 of 2 defined stereocentres
(2R,3S)-2-(2,4-Difluorophenyl)-3-(5-fluoro-1-oxido-4-pyrimidinyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol
C[C@@H](c1c(c[n+](cn1)[O-])F)[C@](Cn2cncn2)(c3ccc(cc3F)F)O
InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1
KPLFPLUCFPRUHU-MGPLVRAMSA-N
CSID:8219919, http://www.chemspider.com/Chemical-Structure.8219919.html (accessed 20:33, Apr 23, 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) = 1.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.11 (Adapted Stein & Brown method) Melting Pt (deg C): 191.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.64E-011 (Modified Grain method) Subcooled liquid VP: 4.27E-009 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): 574.5 log Kow used: 1.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6955.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.410E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.9861 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8819 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1376 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1603 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3011 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): 5.69E-007 Pa (4.27E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.27 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.4855 E-12 cm3/molecule-sec Half-Life = 0.691 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.289 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.827E+004 Log Koc: 4.684 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 = 0.142 (BCF = 1.386) log Kow used: 1.09 (estimated) Volatilization from Water: Henry LC: 6.41E-014 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.748E+010 hours (7.284E+008 days) Half-Life from Model Lake : 1.907E+011 hours (7.946E+009 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.000134 16.6 1000 Water 45.8 4.32e+003 1000 Soil 54.1 8.64e+003 1000 Sediment 0.102 3.89e+004 0 Persistence Time: 1.74e+003 hr
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