Try beta.chemspider
6-chloro-N4,N4-dimethyl-pyrimidine-2,4-diamine
CN(C)c1cc(nc(n1)N)Cl
InChI=1S/C6H9ClN4/c1-11(2)5-3-4(7)9-6(8)10-5/h3H,1-2H3,(H2,8,9,10)
FSSOQNSFFZSKAX-UHFFFAOYSA-N
CSID:220556, http://www.chemspider.com/Chemical-Structure.220556.html (accessed 22:46, Jul 6, 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) = 0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 284.07 (Adapted Stein & Brown method) Melting Pt (deg C): 95.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000945 (Modified Grain method) Subcooled liquid VP: 0.00453 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): 1.503e+004 log Kow used: 0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11789 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.428E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.70 (KowWin est) Log Kaw used: -3.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.654 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0439 Biowin2 (Non-Linear Model) : 0.0037 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2214 (months ) Biowin4 (Primary Survey Model) : 3.0370 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0287 Biowin6 (MITI Non-Linear Model): 0.0101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1734 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): 0.604 Pa (0.00453 mm Hg) Log Koa (Koawin est ): 4.654 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.97E-006 Octanol/air (Koa) model: 1.11E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000179 Mackay model : 0.000397 Octanol/air (Koa) model: 8.85E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.5296 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.634 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000288 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.91 Log Koc: 1.341 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: 0.70 (estimated) Volatilization from Water: Henry LC: 2.72E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 284.1 hours (11.84 days) Half-Life from Model Lake : 3210 hours (133.7 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.15 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.107 1.27 1000 Water 54.9 1.44e+003 1000 Soil 44.9 2.88e+003 1000 Sediment 0.112 1.3e+004 0 Persistence Time: 659 hr
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