N~2~-Cyclopropyl-1,3,5-triazine-2,4,6-triamine
C1CC1Nc2nc(nc(n2)N)N
InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)
LVQDKIWDGQRHTE-UHFFFAOYSA-N
CSID:43550, http://www.chemspider.com/Chemical-Structure.43550.html (accessed 06:52, Jun 8, 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) = 0.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 346.43 (Adapted Stein & Brown method) Melting Pt (deg C): 140.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-006 (Modified Grain method) MP (exp database): 219 deg C VP (exp database): 3.36E-09 mm Hg at 25 deg C Subcooled liquid VP: 2.79E-007 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9669 log Kow used: 0.96 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.3e+004 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997) @ pH 7.1 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88.484 mg/L Wat Sol (Exper. database match) = 13000.00 Exper. Ref: TOMLIN,C (1997) @ pH 7.1 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Anilines (amino-meta) Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.23E-013 atm-m3/mole Group Method: Incomplete Exper Database: 5.65E-14 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.076E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.96 (KowWin est) Log Kaw used: -11.636 (exp database) Log Koa (KOAWIN v1.10 estimate): 12.596 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0233 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1812 (months ) Biowin4 (Primary Survey Model) : 3.2253 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0866 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2762 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): 3.72E-005 Pa (2.79E-007 mm Hg) Log Koa (Koawin est ): 12.596 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0806 Octanol/air (Koa) model: 0.968 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.744 Mackay model : 0.866 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.2621 E-12 cm3/molecule-sec Half-Life = 8.475 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 101.701 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.805 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.04 Log Koc: 1.323 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: 0.96 (estimated) Volatilization from Water: Henry LC: 5.65E-014 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.336E+010 hours (5.566E+008 days) Half-Life from Model Lake : 1.457E+011 hours (6.072E+009 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 6.32e-007 203 1000 Water 43.7 1.44e+003 1000 Soil 56.2 2.88e+003 1000 Sediment 0.0928 1.3e+004 0 Persistence Time: 1.28e+003 hr
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