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N-[2-(4-Hydroxyphenyl)ethyl]imidodicarbonimidic diamide
[H]/N=C(/N(/C(=N/[H])/N)CCc1ccc(cc1)O)\N
InChI=1S/C10H15N5O/c11-9(12)15(10(13)14)6-5-7-1-3-8(16)4-2-7/h1-4,16H,5-6H2,(H3,11,12)(H3,13,14)
KTGWQCJXQLATBH-UHFFFAOYSA-N
CSID:141623, http://www.chemspider.com/Chemical-Structure.141623.html (accessed 12:47, 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) = -1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.28 (Adapted Stein & Brown method) Melting Pt (deg C): 170.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.93E-008 (Modified Grain method) Subcooled liquid VP: 9.38E-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): 1e+006 log Kow used: -1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.88E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.530E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.39 (KowWin est) Log Kaw used: -18.800 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.410 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8127 Biowin2 (Non-Linear Model) : 0.7945 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6917 (weeks-months) Biowin4 (Primary Survey Model) : 3.4997 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1447 Biowin6 (MITI Non-Linear Model): 0.0699 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4393 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): 0.000125 Pa (9.38E-007 mm Hg) Log Koa (Koawin est ): 17.410 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.024 Octanol/air (Koa) model: 6.31E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.464 Mackay model : 0.657 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.5760 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.799 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.561 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9815 Log Koc: 3.992 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 = 0.500 (BCF = 3.162) log Kow used: -1.39 (estimated) Volatilization from Water: Henry LC: 3.88E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.245E+017 hours (9.352E+015 days) Half-Life from Model Lake : 2.449E+018 hours (1.02E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.15e-013 1.6 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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