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1-(4-Chlorophenyl)-3-(dimethylamino)propyl 2,4,5-trimethylbenzoate
Cc1cc(c(cc1C)C(=O)OC(CCN(C)C)c2ccc(cc2)Cl)C
InChI=1S/C21H26ClNO2/c1-14-12-16(3)19(13-15(14)2)21(24)25-20(10-11-23(4)5)17-6-8-18(22)9-7-17/h6-9,12-13,20H,10-11H2,1-5H3
PRHCORHYTJWCNC-UHFFFAOYSA-N
CSID:13114702, http://www.chemspider.com/Chemical-Structure.13114702.html (accessed 04:50, Apr 26, 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) = 5.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.22 (Adapted Stein & Brown method) Melting Pt (deg C): 162.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.34E-008 (Modified Grain method) Subcooled liquid VP: 2.13E-006 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): 0.4675 log Kow used: 5.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33012 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.448E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.94 (KowWin est) Log Kaw used: -7.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.941 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5267 Biowin2 (Non-Linear Model) : 0.3706 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8581 (months ) Biowin4 (Primary Survey Model) : 2.8985 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1701 Biowin6 (MITI Non-Linear Model): 0.0247 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2312 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): 0.000284 Pa (2.13E-006 mm Hg) Log Koa (Koawin est ): 12.941 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0106 Octanol/air (Koa) model: 2.14 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.276 Mackay model : 0.458 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.3530 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.266 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.367 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.593E+005 Log Koc: 5.202 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.321E-003 L/mol-sec Kb Half-Life at pH 8: 3.000 years Kb Half-Life at pH 7: 29.998 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.872 (BCF = 7441) log Kow used: 5.94 (estimated) Volatilization from Water: Henry LC: 2.44E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.552E+005 hours (1.897E+004 days) Half-Life from Model Lake : 4.966E+006 hours (2.069E+005 days) Removal In Wastewater Treatment: Total removal: 91.88 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.11 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 0.00728 2.53 1000 Water 2.7 1.44e+003 1000 Soil 48.3 2.88e+003 1000 Sediment 49 1.3e+004 0 Persistence Time: 4.7e+003 hr
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