- 3 of 3 defined stereocentres
(1R,2S,5R)-2-(4-Chlorobenzyl)-5-isopropyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol
CC(C)[C@H]1CC[C@H]([C@@]1(Cn2cncn2)O)Cc3ccc(cc3)Cl
InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3/t15-,17+,18+/m0/s1
QTYCMDBMOLSEAM-CGTJXYLNSA-N
CSID:11677253, http://www.chemspider.com/Chemical-Structure.11677253.html (accessed 06:20, Jun 8, 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) = 4.65 Log Kow (Exper. database match) = 4.21 Exper. Ref: Tomlin,C (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.50 (Adapted Stein & Brown method) Melting Pt (deg C): 177.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.93E-009 (Modified Grain method) MP (exp database): 89 deg C VP (exp database): 3.96E-08 mm Hg at 25 deg C Subcooled liquid VP: 1.7E-007 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.967 log Kow used: 4.21 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 6.93 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.248 mg/L Wat Sol (Exper. database match) = 6.93 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.03E-010 atm-m3/mole Group Method: Incomplete Exper Database: 2.51E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.771E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (exp database) Log Kaw used: -6.989 (exp database) Log Koa (KOAWIN v1.10 estimate): 11.199 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2769 Biowin2 (Non-Linear Model) : 0.0074 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9678 (months ) Biowin4 (Primary Survey Model) : 2.9787 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1498 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0549 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): 2.27E-005 Pa (1.7E-007 mm Hg) Log Koa (Koawin est ): 11.199 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.132 Octanol/air (Koa) model: 0.0388 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.827 Mackay model : 0.914 Octanol/air (Koa) model: 0.756 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.4145 E-12 cm3/molecule-sec Half-Life = 0.421 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.050 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.833E+004 Log Koc: 4.946 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 = 2.542 (BCF = 348.1) log Kow used: 4.21 (expkow database) Volatilization from Water: Henry LC: 2.51E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 4.262E+005 hours (1.776E+004 days) Half-Life from Model Lake : 4.65E+006 hours (1.937E+005 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 0.0391 10.1 1000 Water 8.95 1.44e+003 1000 Soil 86.6 2.88e+003 1000 Sediment 4.46 1.3e+004 0 Persistence Time: 2.67e+003 hr
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