5-(4-Chlorobenzyl)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol
CC1(CCC(C1(Cn2cncn2)O)Cc3ccc(cc3)Cl)C
InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3
XWPZUHJBOLQNMN-UHFFFAOYSA-N
CSID:77764, http://www.chemspider.com/Chemical-Structure.77764.html (accessed 05:09, Jun 2, 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) = 4.19 Log Kow (Exper. database match) = 3.93 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.77 (Adapted Stein & Brown method) Melting Pt (deg C): 172.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.95E-005 (Modified Grain method) MP (exp database): 111.5 deg C BP (exp database): 285 deg C VP (exp database): 9.23E-08 mm Hg at 20 deg C Subcooled liquid VP: 6.62E-007 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.133 log Kow used: 3.93 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 15 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.973 mg/L Wat Sol (Exper. database match) = 15.00 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.03E-010 atm-m3/mole Group Method: Incomplete Exper Database: 2.59E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.040E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (exp database) Log Kaw used: -6.975 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0997 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7867 (months ) Biowin4 (Primary Survey Model) : 2.8455 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0022 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2627 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): 8.83E-005 Pa (6.62E-007 mm Hg) Log Koa (Koawin est ): 10.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.034 Octanol/air (Koa) model: 0.0197 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.551 Mackay model : 0.731 Octanol/air (Koa) model: 0.612 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.8904 E-12 cm3/molecule-sec Half-Life = 0.673 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.077 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.641 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.335E+004 Log Koc: 4.637 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 = 2.326 (BCF = 211.9) log Kow used: 3.93 (expkow database) Volatilization from Water: Henry LC: 2.59E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 4.043E+005 hours (1.685E+004 days) Half-Life from Model Lake : 4.41E+006 hours (1.838E+005 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 0.0117 16.2 1000 Water 8.73 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.21 1.3e+004 0 Persistence Time: 2.85e+003 hr
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