- 2 of 2 defined stereocentres
5-Nitro-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]-4,6-pyrimidinediamine
O=[N+]([O-])c1c(ncnc1N)N[C@H]2C[C@H](C)CC(C)(C)C2
InChI=1S/C13H21N5O2/c1-8-4-9(6-13(2,3)5-8)17-12-10(18(19)20)11(14)15-7-16-12/h7-9H,4-6H2,1-3H3,(H3,14,15,16,17)/t8-,9-/m0/s1
LRECCJMXJJHUJA-IUCAKERBSA-N
CSID:5422360, http://www.chemspider.com/Chemical-Structure.5422360.html (accessed 18:40, Dec 11, 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) = -0.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.26 (Adapted Stein & Brown method) Melting Pt (deg C): 246.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.97E-015 (Modified Grain method) Subcooled liquid VP: 1.01E-012 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): 2.232e+004 log Kow used: -0.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14966 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.71E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.561E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.17 (KowWin est) Log Kaw used: -21.819 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.649 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0374 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0976 (months ) Biowin4 (Primary Survey Model) : 3.0731 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2854 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1068 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): 1.35E-010 Pa (1.01E-012 mm Hg) Log Koa (Koawin est ): 21.649 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E+004 Octanol/air (Koa) model: 1.09E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.1037 E-12 cm3/molecule-sec Half-Life = 0.305 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.656 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 988.8 Log Koc: 2.995 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: -0.17 (estimated) Volatilization from Water: Henry LC: 3.71E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.642E+020 hours (1.101E+019 days) Half-Life from Model Lake : 2.883E+021 hours (1.201E+020 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.23e-011 7.31 1000 Water 49 1.44e+003 1000 Soil 50.9 2.88e+003 1000 Sediment 0.0959 1.3e+004 0 Persistence Time: 1.18e+003 hr
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