ChemSpider 2D Image | N-[5-(2-Aminophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethyl-2-pyrimidinamine | C14H15N7

N-[5-(2-Aminophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethyl-2-pyrimidinamine

  • Molecular FormulaC14H15N7
  • Average mass281.316 Da
  • Monoisotopic mass281.138885 Da
  • ChemSpider ID820661

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-pyrimidinamine, N-[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethyl- [ACD/Index Name]
669719-96-4 [RN]
N-[5-(2-Aminophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethyl-2-pyrimidinamin [German] [ACD/IUPAC Name]
N-[5-(2-Aminophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethyl-2-pyrimidinamine [ACD/IUPAC Name]
N-[5-(2-Aminophényl)-1H-1,2,4-triazol-3-yl]-4,6-diméthyl-2-pyrimidinamine [French] [ACD/IUPAC Name]
N-[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine
[5-(2-aminophenyl)(1H-1,2,4-triazol-3-yl)](4,6-dimethylpyrimidin-2-yl)amine
[5-(2-Amino-phenyl)-1H-[1,2,4]triazol-3-yl]-(4,6-dimethyl-pyrimidin-2-yl)-amine
AC1LJ3E2
AGN-PC-0JYD5T
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00540922 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 593.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 312.6±30.7 °C
Index of Refraction: 1.711
Molar Refractivity: 80.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.75
ACD/KOC (pH 5.5): 375.48
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.75
ACD/KOC (pH 7.4): 375.48
Polar Surface Area: 105 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 76.3±3.0 dyne/cm
Molar Volume: 206.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  117.3
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4087.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.471E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -12.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2555
   Biowin2 (Non-Linear Model)     :   0.0254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1579  (months      )
   Biowin4 (Primary Survey Model) :   3.0880  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3162
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9402
 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):  1.72E-006 Pa (1.29E-008 mm Hg)
  Log Koa (Koawin est  ): 14.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74 
       Octanol/air (Koa) model:  98.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.0914 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.817E+004
      Log Koc:  4.259 

 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 = 1.219 (BCF = 16.54)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.196E+010  hours   (2.165E+009 days)
    Half-Life from Model Lake : 5.668E+011  hours   (2.362E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       1.1e-005        1.32         1000       
   Water     14.8            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  0.124           1.3e+004     0          
     Persistence Time: 2.36e+003 hr

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