Try beta.chemspider
4-Cyclopropyl-6-methyl-N-phenyl-2-pyrimidinamine
Cc1cc(nc(n1)Nc2ccccc2)C3CC3
InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
HAORKNGNJCEJBX-UHFFFAOYSA-N
CSID:77885, http://www.chemspider.com/Chemical-Structure.77885.html (accessed 18:22, Apr 24, 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) = 3.99 Log Kow (Exper. database match) = 4.00 Exper. Ref: Tomlin,C (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.60 (Adapted Stein & Brown method) Melting Pt (deg C): 126.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.98E-005 (Modified Grain method) MP (exp database): 75.9 deg C VP (exp database): 3.68E-06 mm Hg at 25 deg C Subcooled liquid VP: 1.17E-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): 12.38 log Kow used: 4.00 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 13 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.906 mg/L Wat Sol (Exper. database match) = 13.00 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-006 atm-m3/mole Group Method: Incomplete Exper Database: 8.39E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.530E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (exp database) Log Kaw used: -5.465 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.465 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6440 Biowin2 (Non-Linear Model) : 0.7018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4387 (weeks-months) Biowin4 (Primary Survey Model) : 3.2821 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0047 Biowin6 (MITI Non-Linear Model): 0.0310 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4893 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): 0.00156 Pa (1.17E-005 mm Hg) Log Koa (Koawin est ): 9.465 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00192 Octanol/air (Koa) model: 0.000716 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.065 Mackay model : 0.133 Octanol/air (Koa) model: 0.0542 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.2512 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): 0.0991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1995 Log Koc: 3.300 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 = 2.380 (BCF = 239.9) log Kow used: 4.00 (expkow database) Volatilization from Water: Henry LC: 8.39E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.048E+004 hours (436.5 days) Half-Life from Model Lake : 1.144E+005 hours (4767 days) Removal In Wastewater Treatment: Total removal: 30.07 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 0.0506 1.28 1000 Water 16.6 900 1000 Soil 79.4 1.8e+003 1000 Sediment 3.91 8.1e+003 0 Persistence Time: 1.13e+003 hr
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