Try beta.chemspider
4-(2-Methyl-2-propanyl)-2-pyrimidinamine
CC(C)(C)c1ccnc(N)n1
InChI=1S/C8H13N3/c1-8(2,3)6-4-5-10-7(9)11-6/h4-5H,1-3H3,(H2,9,10,11)
OKLVXPSKPCTBGL-UHFFFAOYSA-N
CSID:10485170, http://www.chemspider.com/Chemical-Structure.10485170.html (accessed 15:49, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 258.20 (Adapted Stein & Brown method) Melting Pt (deg C): 71.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00636 (Modified Grain method) Subcooled liquid VP: 0.0174 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): 2222 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7452.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.45E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.695E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -3.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.203 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2579 Biowin2 (Non-Linear Model) : 0.0590 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5179 (weeks-months) Biowin4 (Primary Survey Model) : 3.3678 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1899 Biowin6 (MITI Non-Linear Model): 0.0856 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2055 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): 2.32 Pa (0.0174 mm Hg) Log Koa (Koawin est ): 5.203 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E-006 Octanol/air (Koa) model: 3.92E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.67E-005 Mackay model : 0.000103 Octanol/air (Koa) model: 3.13E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.4767 E-12 cm3/molecule-sec Half-Life = 0.376 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.507 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.51E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.64 Log Koc: 1.540 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 = 0.678 (BCF = 4.762) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 9.45E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 77.44 hours (3.227 days) Half-Life from Model Lake : 947.9 hours (39.5 days) Removal In Wastewater Treatment: Total removal: 2.61 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 percent Total to Air: 0.53 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.657 9.01 1000 Water 35.5 900 1000 Soil 63.8 1.8e+003 1000 Sediment 0.11 8.1e+003 0 Persistence Time: 692 hr
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