5-(1,3-Benzodioxol-5-ylmethyl)-2,4-pyrimidinediamine
c1cc2c(cc1Cc3cnc(nc3N)N)OCO2
InChI=1S/C12H12N4O2/c13-11-8(5-15-12(14)16-11)3-7-1-2-9-10(4-7)18-6-17-9/h1-2,4-5H,3,6H2,(H4,13,14,15,16)
YBIRDHJXPIORJB-UHFFFAOYSA-N
CSID:24543, http://www.chemspider.com/Chemical-Structure.24543.html (accessed 12:07, Sep 23, 2023)
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) = 1.28 Log Kow (Exper. database match) = 1.51 Exper. Ref: Hansch,C & Leo,A (1985) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.68 (Adapted Stein & Brown method) Melting Pt (deg C): 177.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.42E-008 (Modified Grain method) Subcooled liquid VP: 2.07E-006 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): 1307 log Kow used: 1.51 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 112.65 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Anilines (amino-meta) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.333E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (exp database) Log Kaw used: -11.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4823 Biowin2 (Non-Linear Model) : 0.6900 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1984 (months ) Biowin4 (Primary Survey Model) : 3.3643 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0575 Biowin6 (MITI Non-Linear Model): 0.0232 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0130 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): 0.000276 Pa (2.07E-006 mm Hg) Log Koa (Koawin est ): 12.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0109 Octanol/air (Koa) model: 1.45 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.282 Mackay model : 0.465 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.8769 E-12 cm3/molecule-sec Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.523 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.374 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 170.6 Log Koc: 2.232 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 = 0.463 (BCF = 2.902) log Kow used: 1.51 (expkow database) Volatilization from Water: Henry LC: 1.34E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.829E+009 hours (2.845E+008 days) Half-Life from Model Lake : 7.449E+010 hours (3.104E+009 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 1.85e-006 5.04 1000 Water 34.4 1.44e+003 1000 Soil 65.5 2.88e+003 1000 Sediment 0.0888 1.3e+004 0 Persistence Time: 1.5e+003 hr
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