Try beta.chemspider
N,N'-Bis[4-(2-methyl-2-propanyl)phenyl]-2,4-pyrimidinediamine
CC(C)(C)c1ccc(cc1)Nc2ccnc(n2)Nc3ccc(cc3)C(C)(C)C
InChI=1S/C24H30N4/c1-23(2,3)17-7-11-19(12-8-17)26-21-15-16-25-22(28-21)27-20-13-9-18(10-14-20)24(4,5)6/h7-16H,1-6H3,(H2,25,26,27,28)
TWLWKQUUJZVDDB-UHFFFAOYSA-N
CSID:13173055, http://www.chemspider.com/Chemical-Structure.13173055.html (accessed 05:27, Apr 30, 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) = 7.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.69 (Adapted Stein & Brown method) Melting Pt (deg C): 202.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-009 (Modified Grain method) Subcooled liquid VP: 9.45E-008 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): 0.003044 log Kow used: 7.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010025 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.024E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.21 (KowWin est) Log Kaw used: -6.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.180 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2661 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6774 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7837 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4976 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8197 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): 1.26E-005 Pa (9.45E-008 mm Hg) Log Koa (Koawin est ): 14.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.238 Octanol/air (Koa) model: 37.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.896 Mackay model : 0.95 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.0037 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.109E+005 Log Koc: 5.852 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 = 4.519 (BCF = 3.304e+004) log Kow used: 7.21 (estimated) Volatilization from Water: Henry LC: 2.62E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.325E+005 hours (1.802E+004 days) Half-Life from Model Lake : 4.718E+006 hours (1.966E+005 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 0.00462 1.28 1000 Water 0.777 4.32e+003 1000 Soil 42.4 8.64e+003 1000 Sediment 56.8 3.89e+004 0 Persistence Time: 1.11e+004 hr
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