4,7-Dichloro-1-cyano-N-isopropyltetracyclo[4.2.0.0~2,5~.0~3,8~]octane-4-carboxamide
CC(C)NC(=O)C1(C2C3C1C4C3(C2C4Cl)C#N)Cl
InChI=1S/C13H14Cl2N2O/c1-4(2)17-11(18)13(15)6-5-7(13)9-10(14)8(6)12(5,9)3-16/h4-10H,1-2H3,(H,17,18)
IPFOJPYHGMAZTE-UHFFFAOYSA-N
CSID:116018, http://www.chemspider.com/Chemical-Structure.116018.html (accessed 12:46, Mar 28, 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) = 1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.11 (Adapted Stein & Brown method) Melting Pt (deg C): 170.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-007 (Modified Grain method) Subcooled liquid VP: 4.72E-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): 1083 log Kow used: 1.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 68.797 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.12E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.093E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.03 (KowWin est) Log Kaw used: -10.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.632 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5383 Biowin2 (Non-Linear Model) : 0.2979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6618 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0684 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2243 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5179 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): 0.000629 Pa (4.72E-006 mm Hg) Log Koa (Koawin est ): 11.632 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00477 Octanol/air (Koa) model: 0.105 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.147 Mackay model : 0.276 Octanol/air (Koa) model: 0.894 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.9118 E-12 cm3/molecule-sec Half-Life = 0.717 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.607 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.211 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2767 Log Koc: 3.442 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 = 0.089 (BCF = 1.229) log Kow used: 1.03 (estimated) Volatilization from Water: Henry LC: 6.12E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.616E+009 hours (6.731E+007 days) Half-Life from Model Lake : 1.762E+010 hours (7.343E+008 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 5.97e-006 17.2 1000 Water 46.7 4.32e+003 1000 Soil 53.2 8.64e+003 1000 Sediment 0.102 3.89e+004 0 Persistence Time: 1.71e+003 hr
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