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1-(5-Chloro-2-phenoxyphenyl)-2-(4,6-dimethyl-2-pyrimidinyl)guanidine
Cc1cc(nc(n1)N=C(N)Nc2cc(ccc2Oc3ccccc3)Cl)C
InChI=1S/C19H18ClN5O/c1-12-10-13(2)23-19(22-12)25-18(21)24-16-11-14(20)8-9-17(16)26-15-6-4-3-5-7-15/h3-11H,1-2H3,(H3,21,22,23,24,25)
HTLCGUQMHLPIFQ-UHFFFAOYSA-N
CSID:2178345, http://www.chemspider.com/Chemical-Structure.2178345.html (accessed 06:23, May 4, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.31 (Adapted Stein & Brown method) Melting Pt (deg C): 211.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-010 (Modified Grain method) Subcooled liquid VP: 3.21E-008 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): 35.16 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 621.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.61E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.625E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -14.507 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.187 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5256 Biowin2 (Non-Linear Model) : 0.2818 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8589 (months ) Biowin4 (Primary Survey Model) : 2.9883 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1816 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0502 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): 4.28E-006 Pa (3.21E-008 mm Hg) Log Koa (Koawin est ): 18.187 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.701 Octanol/air (Koa) model: 3.78E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.9943 E-12 cm3/molecule-sec Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.292 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.282E+004 Log Koc: 4.632 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 = 2.136 (BCF = 136.9) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 7.61E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.476E+013 hours (6.148E+011 days) Half-Life from Model Lake : 1.61E+014 hours (6.707E+012 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 1.43e-008 4.58 1000 Water 8.91 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.21 1.3e+004 0 Persistence Time: 2.86e+003 hr
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