Try beta.chemspider
N-(2,4-Dibromophenyl)benzenecarbothioamide
c1ccc(cc1)C(=S)Nc2ccc(cc2Br)Br
InChI=1S/C13H9Br2NS/c14-10-6-7-12(11(15)8-10)16-13(17)9-4-2-1-3-5-9/h1-8H,(H,16,17)
CWPKJMKADDCPMI-UHFFFAOYSA-N
CSID:20574536, http://www.chemspider.com/Chemical-Structure.20574536.html (accessed 04:26, Jul 8, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.63 (Adapted Stein & Brown method) Melting Pt (deg C): 156.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.9E-007 (Modified Grain method) Subcooled liquid VP: 6.42E-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): 0.4296 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4675 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.43E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.296E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -5.853 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.573 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6884 Biowin2 (Non-Linear Model) : 0.2449 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0749 (months ) Biowin4 (Primary Survey Model) : 3.2156 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1341 Biowin6 (MITI Non-Linear Model): 0.0344 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2771 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): 0.000856 Pa (6.42E-006 mm Hg) Log Koa (Koawin est ): 10.573 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0035 Octanol/air (Koa) model: 0.00918 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.112 Mackay model : 0.219 Octanol/air (Koa) model: 0.424 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.8000 E-12 cm3/molecule-sec Half-Life = 1.371 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.455 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.166 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1223 Log Koc: 3.088 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 = 2.934 (BCF = 859.8) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 3.43E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.288E+004 hours (1370 days) Half-Life from Model Lake : 3.589E+005 hours (1.495E+004 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 0.119 32.9 1000 Water 7.91 1.44e+003 1000 Soil 79 2.88e+003 1000 Sediment 12.9 1.3e+004 0 Persistence Time: 2.83e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight