- 1 of 1 defined stereocentres
(2R)-2-(4-Chlorophenyl)-3-cyclopropyl-3-methyl-1-(1H-1,2,4-triazol-1-yl)-2-butanol
CC(C)(C1CC1)[C@](Cn2cncn2)(c3ccc(cc3)Cl)O
InChI=1S/C16H20ClN3O/c1-15(2,12-3-4-12)16(21,9-20-11-18-10-19-20)13-5-7-14(17)8-6-13/h5-8,10-12,21H,3-4,9H2,1-2H3/t16-/m0/s1
LHDGDQZODHEIPT-INIZCTEOSA-N
CSID:113724, http://www.chemspider.com/Chemical-Structure.113724.html (accessed 08:06, Mar 29, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.82 (Adapted Stein & Brown method) Melting Pt (deg C): 164.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.44E-009 (Modified Grain method) Subcooled liquid VP: 2.29E-007 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): 7.816 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 154.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.28E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.345E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -8.031 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.731 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0517 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8925 (months ) Biowin4 (Primary Survey Model) : 2.9343 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0952 Biowin6 (MITI Non-Linear Model): 0.0149 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1410 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): 3.05E-005 Pa (2.29E-007 mm Hg) Log Koa (Koawin est ): 11.731 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0983 Octanol/air (Koa) model: 0.132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.78 Mackay model : 0.887 Octanol/air (Koa) model: 0.914 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.8980 E-12 cm3/molecule-sec Half-Life = 1.813 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.762 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.429E+004 Log Koc: 4.385 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 = 2.151 (BCF = 141.6) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 2.28E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.491E+006 hours (1.871E+005 days) Half-Life from Model Lake : 4.899E+007 hours (2.041E+006 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 0.0058 43.5 1000 Water 8.92 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.27 1.3e+004 0 Persistence Time: 2.85e+003 hr
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