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3-Chloro-4-[(2-chlorobenzyl)amino]-1-cyclohexyl-1H-pyrrole-2,5-dione
c1ccc(c(c1)CNC2=C(C(=O)N(C2=O)C3CCCCC3)Cl)Cl
InChI=1S/C17H18Cl2N2O2/c18-13-9-5-4-6-11(13)10-20-15-14(19)16(22)21(17(15)23)12-7-2-1-3-8-12/h4-6,9,12,20H,1-3,7-8,10H2
STYDKBSLDFNOJG-UHFFFAOYSA-N
CSID:2070772, http://www.chemspider.com/Chemical-Structure.2070772.html (accessed 10:36, Jul 12, 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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.30 (Adapted Stein & Brown method) Melting Pt (deg C): 226.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.43E-011 (Modified Grain method) Subcooled liquid VP: 4.94E-009 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): 1.384 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 291.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.152E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -9.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.630 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4394 Biowin2 (Non-Linear Model) : 0.0084 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0632 (months ) Biowin4 (Primary Survey Model) : 3.1154 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2100 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3532 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): 6.59E-007 Pa (4.94E-009 mm Hg) Log Koa (Koawin est ): 13.630 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.55 Octanol/air (Koa) model: 10.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.1540 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.176 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.025025 E-17 cm3/molecule-sec Half-Life = 45.794 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4088 Log Koc: 3.611 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 = 2.574 (BCF = 375) log Kow used: 4.25 (estimated) Volatilization from Water: Henry LC: 1.02E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.079E+008 hours (4.495E+006 days) Half-Life from Model Lake : 1.177E+009 hours (4.904E+007 days) Removal In Wastewater Treatment: Total removal: 42.58 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.16 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 0.0102 2.35 1000 Water 8.89 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 4.87 1.3e+004 0 Persistence Time: 2.68e+003 hr
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