4,4'-[1,7-Heptanediylbis(oxy)]dibenzenecarboximidamide
C1=CC(=CC=C1C(=N)N)OCCCCCCCOC2=CC=C(C=C2)C(=N)N
InChI=1S/C21H28N4O2/c22-20(23)16-6-10-18(11-7-16)26-14-4-2-1-3-5-15-27-19-12-8-17(9-13-19)21(24)25/h6-13H,1-5,14-15H2,(H3,22,23)(H3,24,25)
IUJKKCRARYRWFG-UHFFFAOYSA-N
CSID:8104852, http://www.chemspider.com/Chemical-Structure.8104852.html (accessed 23:42, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.44 (Adapted Stein & Brown method) Melting Pt (deg C): 226.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-011 (Modified Grain method) Subcooled liquid VP: 4.62E-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): 2.858 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27143 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.76E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.361E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -14.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8359 Biowin2 (Non-Linear Model) : 0.9066 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2686 (weeks-months) Biowin4 (Primary Survey Model) : 3.4703 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4180 Biowin6 (MITI Non-Linear Model): 0.1826 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6106 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): 6.16E-007 Pa (4.62E-009 mm Hg) Log Koa (Koawin est ): 18.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.87 Octanol/air (Koa) model: 4.04E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.8918 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.071 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.077E+006 Log Koc: 6.032 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 = 2.207 (BCF = 160.9) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 8.76E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.283E+013 hours (5.346E+011 days) Half-Life from Model Lake : 1.4E+014 hours (5.832E+012 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 1.85e-007 2.14 1000 Water 11.2 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.54 8.1e+003 0 Persistence Time: 1.86e+003 hr
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