Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-N-[4-(Cyanomethyl)phenyl]-2-(2,4-dichlorophenoxy)propanamide
C[C@@H](C(=O)Nc1ccc(cc1)CC#N)Oc2ccc(cc2Cl)Cl
InChI=1S/C17H14Cl2N2O2/c1-11(23-16-7-4-13(18)10-15(16)19)17(22)21-14-5-2-12(3-6-14)8-9-20/h2-7,10-11H,8H2,1H3,(H,21,22)/t11-/m0/s1
CAAPHPPWTOJOHS-NSHDSACASA-N
CSID:587508, http://www.chemspider.com/Chemical-Structure.587508.html (accessed 22:38, Jun 15, 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 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.91 (Adapted Stein & Brown method) Melting Pt (deg C): 219.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-010 (Modified Grain method) Subcooled liquid VP: 1.22E-008 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): 1.063 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6042 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.31E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.452E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -11.588 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.688 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8655 Biowin2 (Non-Linear Model) : 0.9735 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8195 (months ) Biowin4 (Primary Survey Model) : 3.2306 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0306 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2791 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): 1.63E-006 Pa (1.22E-008 mm Hg) Log Koa (Koawin est ): 15.688 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84 Octanol/air (Koa) model: 1.2E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.7650 E-12 cm3/molecule-sec Half-Life = 0.570 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.840 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3263 Log Koc: 3.514 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 = 2.460 (BCF = 288.7) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 6.31E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.734E+010 hours (7.225E+008 days) Half-Life from Model Lake : 1.892E+011 hours (7.882E+009 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 3.1e-005 13.7 1000 Water 8.36 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 3.2 1.3e+004 0 Persistence Time: 2.95e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight