4,6-Dimethyl-N-phenyl-2-pyrimidinamine
Cc1cc(nc(n1)Nc2ccccc2)C
InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
ZLIBICFPKPWGIZ-UHFFFAOYSA-N
CSID:82753, http://www.chemspider.com/Chemical-Structure.82753.html (accessed 16:29, Dec 1, 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) = 3.19 Log Kow (Exper. database match) = 2.84 Exper. Ref: Tomlin,C (1997) pH6.1 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 325.21 (Adapted Stein & Brown method) Melting Pt (deg C): 113.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000103 (Modified Grain method) MP (exp database): 96.3 deg C VP (exp database): 1.65E-05 mm Hg at 25 deg C Subcooled liquid VP: 8.37E-005 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 165.8 log Kow used: 2.84 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 121 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997) @ pH 6.1 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77.863 mg/L Wat Sol (Exper. database match) = 121.00 Exper. Ref: TOMLIN,C (1997) @ pH 6.1 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-006 atm-m3/mole Group Method: Incomplete Exper Database: 3.58E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.629E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.84 (exp database) Log Kaw used: -5.835 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.675 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6564 Biowin2 (Non-Linear Model) : 0.7730 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4962 (weeks-months) Biowin4 (Primary Survey Model) : 3.3197 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0939 Biowin6 (MITI Non-Linear Model): 0.0424 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5397 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): 0.0112 Pa (8.37E-005 mm Hg) Log Koa (Koawin est ): 8.675 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000269 Octanol/air (Koa) model: 0.000116 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00962 Mackay model : 0.0211 Octanol/air (Koa) model: 0.00921 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0153 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 536.6 Log Koc: 2.730 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 = 1.487 (BCF = 30.68) log Kow used: 2.84 (expkow database) Volatilization from Water: Henry LC: 3.58E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.309E+004 hours (962 days) Half-Life from Model Lake : 2.52E+005 hours (1.05E+004 days) Removal In Wastewater Treatment: Total removal: 4.54 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.42 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 0.05 1.28 1000 Water 19.2 900 1000 Soil 80.4 1.8e+003 1000 Sediment 0.309 8.1e+003 0 Persistence Time: 1.08e+003 hr
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