N,N'-(Methylenedi-4,1-cyclohexanediyl)bis(2-cyanoacetamide)
C1CC(CCC1CC2CCC(CC2)NC(=O)CC#N)NC(=O)CC#N
InChI=1S/C19H28N4O2/c20-11-9-18(24)22-16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)23-19(25)10-12-21/h14-17H,1-10,13H2,(H,22,24)(H,23,25)
MNPQZMBRVKSCDW-UHFFFAOYSA-N
CSID:3787173, http://www.chemspider.com/Chemical-Structure.3787173.html (accessed 12:04, May 30, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.01 (Adapted Stein & Brown method) Melting Pt (deg C): 264.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.39E-014 (Modified Grain method) Subcooled liquid VP: 3.58E-011 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): 2.762 log Kow used: 3.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65073 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.377E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (KowWin est) Log Kaw used: -15.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6179 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1648 (months ) Biowin4 (Primary Survey Model) : 3.6312 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4398 Biowin6 (MITI Non-Linear Model): 0.0747 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0240 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): 4.77E-009 Pa (3.58E-011 mm Hg) Log Koa (Koawin est ): 18.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 628 Octanol/air (Koa) model: 2.07E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.2710 E-12 cm3/molecule-sec Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.322 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1172 Log Koc: 3.069 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 = 2.112 (BCF = 129.5) log Kow used: 3.65 (estimated) Volatilization from Water: Henry LC: 1.3E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.359E+013 hours (3.483E+012 days) Half-Life from Model Lake : 9.119E+014 hours (3.799E+013 days) Removal In Wastewater Treatment: Total removal: 16.92 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.70 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 2.82e-006 4.64 1000 Water 8.95 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.13 1.3e+004 0 Persistence Time: 2.86e+003 hr
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