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3,4-Dichloro-N-propylbenzamide
CCCNC(=O)c1ccc(c(c1)Cl)Cl
InChI=1S/C10H11Cl2NO/c1-2-5-13-10(14)7-3-4-8(11)9(12)6-7/h3-4,6H,2,5H2,1H3,(H,13,14)
JGGLHTRYIITBNL-UHFFFAOYSA-N
CSID:307592, http://www.chemspider.com/Chemical-Structure.307592.html (accessed 00:04, Jul 6, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.54 (Adapted Stein & Brown method) Melting Pt (deg C): 131.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.6E-006 (Modified Grain method) Subcooled liquid VP: 5.33E-005 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): 31.92 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 90.702 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.70E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.401E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -6.716 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.196 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4824 Biowin2 (Non-Linear Model) : 0.1642 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2188 (months ) Biowin4 (Primary Survey Model) : 3.3876 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2845 Biowin6 (MITI Non-Linear Model): 0.0767 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8502 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): 0.00711 Pa (5.33E-005 mm Hg) Log Koa (Koawin est ): 10.196 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000422 Octanol/air (Koa) model: 0.00385 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.015 Mackay model : 0.0327 Octanol/air (Koa) model: 0.236 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.8913 E-12 cm3/molecule-sec Half-Life = 0.899 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.794 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0238 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 681.8 Log Koc: 2.834 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 = 1.976 (BCF = 94.6) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 4.7E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.898E+005 hours (7908 days) Half-Life from Model Lake : 2.071E+006 hours (8.627E+004 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 0.0219 21.6 1000 Water 9.47 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.775 1.3e+004 0 Persistence Time: 2.73e+003 hr
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