Try beta.chemspider
N,N'-Bis(4-isopropyl-3-methylphenyl)-5-nitro-4,6-pyrimidinediamine
Cc1cc(ccc1C(C)C)Nc2c(c(ncn2)Nc3ccc(c(c3)C)C(C)C)[N+](=O)[O-]
InChI=1S/C24H29N5O2/c1-14(2)20-9-7-18(11-16(20)5)27-23-22(29(30)31)24(26-13-25-23)28-19-8-10-21(15(3)4)17(6)12-19/h7-15H,1-6H3,(H2,25,26,27,28)
MQWRILODXJTLQK-UHFFFAOYSA-N
CSID:2707312, http://www.chemspider.com/Chemical-Structure.2707312.html (accessed 18:42, May 21, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 702.76 (Adapted Stein & Brown method) Melting Pt (deg C): 307.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.26E-020 (Modified Grain method) Subcooled liquid VP: 7.65E-017 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): 1.706 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22186 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.58E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.706E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -22.642 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.302 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2985 Biowin2 (Non-Linear Model) : 0.0113 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7005 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7501 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7410 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0498 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): 1.02E-014 Pa (7.65E-017 mm Hg) Log Koa (Koawin est ): 26.302 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.94E+008 Octanol/air (Koa) model: 4.92E+013 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 = 204.8211 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.627 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 : 4.79E+006 Log Koc: 6.680 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 = 2.119 (BCF = 131.4) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 5.58E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.152E+021 hours (8.965E+019 days) Half-Life from Model Lake : 2.347E+022 hours (9.78E+020 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 2.7e-008 1.25 1000 Water 4.49 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.763 3.89e+004 0 Persistence Time: 7.79e+003 hr
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