Try beta.chemspider
- 1 of 1 defined stereocentres
1-[(2S)-2-(Allyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
C=CCO[C@H](Cn1ccnc1)c2ccc(cc2Cl)Cl
InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2/t14-/m1/s1
PZBPKYOVPCNPJY-CQSZACIVSA-N
CSID:5360226, http://www.chemspider.com/Chemical-Structure.5360226.html (accessed 22:04, Apr 24, 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) = 4.10 Log Kow (Exper. database match) = 3.82 Exper. Ref: Tomlin,C (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.11 (Adapted Stein & Brown method) Melting Pt (deg C): 151.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.64E-005 (Modified Grain method) MP (exp database): 52.7 deg C BP (exp database): 347 deg C VP (exp database): 1.19E-06 mm Hg at 20 deg C Subcooled liquid VP: 2.24E-006 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): 6.97 log Kow used: 3.82 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 180 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1994) pH 7.6 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.8433 mg/L Wat Sol (Exper. database match) = 180.00 Exper. Ref: TOMLIN,C (1994) pH 7.6 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.25E-008 atm-m3/mole Group Method: Incomplete Exper Database: 2.59E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.847E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (exp database) Log Kaw used: -6.975 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.795 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1061 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1206 (months ) Biowin4 (Primary Survey Model) : 3.0785 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0012 Biowin6 (MITI Non-Linear Model): 0.0093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9338 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): 0.000299 Pa (2.24E-006 mm Hg) Log Koa (Koawin est ): 10.795 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.01 Octanol/air (Koa) model: 0.0153 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.266 Mackay model : 0.446 Octanol/air (Koa) model: 0.551 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.8632 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.512 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.356 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1938 Log Koc: 3.287 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 = 2.241 (BCF = 174.3) log Kow used: 3.82 (expkow database) Volatilization from Water: Henry LC: 2.59E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3.897E+005 hours (1.624E+004 days) Half-Life from Model Lake : 4.251E+006 hours (1.771E+005 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 0.0105 2.67 1000 Water 9.43 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 1.81 1.3e+004 0 Persistence Time: 2.61e+003 hr
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