2-[1-(3-Chlorophenyl)cyclobutyl]-1-cyano-3-(3-pyridinyl)guanidine
C1CC(C1)(C2=CC(=CC=C2)Cl)N/C(=N/C#N)/NC3=CN=CC=C3
InChI=1S/C17H16ClN5/c18-14-5-1-4-13(10-14)17(7-3-8-17)23-16(21-12-19)22-15-6-2-9-20-11-15/h1-2,4-6,9-11H,3,7-8H2,(H2,21,22,23)
UNKNNJPCQUDLMW-UHFFFAOYSA-N
CSID:7973168, http://www.chemspider.com/Chemical-Structure.7973168.html (accessed 23:21, Jun 9, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.89 (Adapted Stein & Brown method) Melting Pt (deg C): 196.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-009 (Modified Grain method) Subcooled liquid VP: 2.09E-007 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): 4.161 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4810.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.410E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -12.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.936 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1622 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7113 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9318 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2496 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6607 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): 2.79E-005 Pa (2.09E-007 mm Hg) Log Koa (Koawin est ): 15.936 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.108 Octanol/air (Koa) model: 2.12E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.795 Mackay model : 0.896 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.3035 E-12 cm3/molecule-sec Half-Life = 0.869 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.432 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.846 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.912E+004 Log Koc: 4.840 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 = 2.292 (BCF = 195.7) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 2.2E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.804E+010 hours (2.001E+009 days) Half-Life from Model Lake : 5.24E+011 hours (2.183E+010 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 2.44e-007 20.9 1000 Water 4.17 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 1.33 3.89e+004 0 Persistence Time: 8.02e+003 hr
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