Try beta.chemspider
2-Chloro-N,N-bis(cyanomethyl)benzamide
c1ccc(c(c1)C(=O)N(CC#N)CC#N)Cl
InChI=1S/C11H8ClN3O/c12-10-4-2-1-3-9(10)11(16)15(7-5-13)8-6-14/h1-4H,7-8H2
OGSINZYZKRKSPS-UHFFFAOYSA-N
CSID:630561, http://www.chemspider.com/Chemical-Structure.630561.html (accessed 08:00, May 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) = 0.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.05 (Adapted Stein & Brown method) Melting Pt (deg C): 152.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-007 (Modified Grain method) Subcooled liquid VP: 4.23E-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): 6912 log Kow used: 0.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26001 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.474E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.42 (KowWin est) Log Kaw used: -13.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.675 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2780 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2572 (weeks-months) Biowin4 (Primary Survey Model) : 3.4203 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4248 Biowin6 (MITI Non-Linear Model): 0.1486 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4638 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): 0.000564 Pa (4.23E-006 mm Hg) Log Koa (Koawin est ): 13.675 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00532 Octanol/air (Koa) model: 11.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.161 Mackay model : 0.299 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.7055 E-12 cm3/molecule-sec Half-Life = 3.953 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 47.440 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.23 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 353.2 Log Koc: 2.548 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 = 0.500 (BCF = 3.162) log Kow used: 0.42 (estimated) Volatilization from Water: Henry LC: 1.36E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.581E+011 hours (2.742E+010 days) Half-Life from Model Lake : 7.179E+012 hours (2.991E+011 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.3e-008 94.9 1000 Water 44.7 900 1000 Soil 55.2 1.8e+003 1000 Sediment 0.0881 8.1e+003 0 Persistence Time: 996 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight